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2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
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ChemBase ID:
341609
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Molecular Formular:
C20H26N4O
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Molecular Mass:
338.44664
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Monoisotopic Mass:
338.21066147
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SMILES and InChIs
SMILES:
N1(C(=O)CN(Cc2n[nH]c(c2)C2CC2)C)c2c(cc(cc2)C)CCC1
Canonical SMILES:
CN(Cc1n[nH]c(c1)C1CC1)CC(=O)N1CCCc2c1ccc(c2)C
InChI:
InChI=1S/C20H26N4O/c1-14-5-8-19-16(10-14)4-3-9-24(19)20(25)13-23(2)12-17-11-18(22-21-17)15-6-7-15/h5,8,10-11,15H,3-4,6-7,9,12-13H2,1-2H3,(H,21,22)
InChIKey:
AHSVAPOWDOOXSP-UHFFFAOYSA-N
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Cite this record
CBID:341609 http://www.chembase.cn/molecule-341609.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
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IUPAC Traditional name
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2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
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Synonyms
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N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethanamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.073187
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.3318563
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LogD (pH = 7.4)
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2.6906834
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Log P
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2.697859
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Molar Refractivity
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100.5386 cm3
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Polarizability
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38.090683 Å3
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.21
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LOG S
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-4.41
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent