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1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine
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ChemBase ID:
450079
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Molecular Formular:
C18H19N3O
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Molecular Mass:
293.36296
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Monoisotopic Mass:
293.15281224
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SMILES and InChIs
SMILES:
c1(cc(n[nH]1)C1CC1)C(=O)N1CC=C(CC1)c1ccccc1
Canonical SMILES:
O=C(c1[nH]nc(c1)C1CC1)N1CCC(=CC1)c1ccccc1
InChI:
InChI=1S/C18H19N3O/c22-18(17-12-16(19-20-17)15-6-7-15)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-5,8,12,15H,6-7,9-11H2,(H,19,20)
InChIKey:
XYXQNOGNJXYTHZ-UHFFFAOYSA-N
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Cite this record
CBID:450079 http://www.chembase.cn/molecule-450079.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine
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IUPAC Traditional name
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1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-phenyl-3,6-dihydro-2H-pyridine
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Synonyms
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1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
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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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9.6826315
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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2.5667233
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LogD (pH = 7.4)
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2.564635
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Log P
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2.5668402
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Molar Refractivity
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87.967 cm3
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Polarizability
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32.59514 Å3
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Polar Surface Area
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48.99 Å2
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Rotatable Bonds
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3
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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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1
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Log P
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2.55
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LOG S
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-3.52
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Polar Surface Area
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48.99 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent