N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 551666
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H31N5O3/c1-30(16-19-8-10-22(11-9-19)32-15-5-14-28-32)27(35)24-18-31(21-12-13-21)17-23(25(24)33)26(34)29-20-6-3-2-4-7-20/h5,8-11,14-15,17-18,20-21H,2-4,6-7,12-13,16H2,1H3,(H,29,34)
• InChIKey: PHFZLEMMQRTPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclohexyl-1-cyclopropyl-N3-methyl-4-oxo-N3-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: N'-cyclohexyl-1-cyclopropyl-N-methyl-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9634976
• LogD (pH = 7.4): 2.9635546
• Log P: 2.9635553
• Molar Refractivity: 134.5939 cm^3
• Polarizability: 51.50727 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -6.93
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 7