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N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
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ChemBase ID:
341148
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Molecular Formular:
C18H21ClN4O
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Molecular Mass:
344.83854
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Monoisotopic Mass:
344.14038899
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SMILES and InChIs
SMILES:
[nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CCn1nc(cc1)C)C
Canonical SMILES:
O=C(CCn1ccc(n1)C)NCCc1c(C)[nH]c2c1cc(Cl)cc2
InChI:
InChI=1S/C18H21ClN4O/c1-12-6-9-23(22-12)10-7-18(24)20-8-5-15-13(2)21-17-4-3-14(19)11-16(15)17/h3-4,6,9,11,21H,5,7-8,10H2,1-2H3,(H,20,24)
InChIKey:
KXTCVCGMLPVBLZ-UHFFFAOYSA-N
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Cite this record
CBID:341148 http://www.chembase.cn/molecule-341148.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
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IUPAC Traditional name
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N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylpyrazol-1-yl)propanamide
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Synonyms
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N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide
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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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15.042298
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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2.5786328
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LogD (pH = 7.4)
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2.5796943
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Log P
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2.5797079
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Molar Refractivity
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107.4644 cm3
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Polarizability
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37.730972 Å3
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Polar Surface Area
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62.71 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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2
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Log P
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3.01
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LOG S
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-4.29
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Polar Surface Area
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62.71 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent