N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 860471
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cn(nc1)c1cc(OC)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H33N5O4/c1-19(2)15-30-17-23(25(33)24(18-30)27(35)31-10-5-4-6-11-31)26(34)28-13-20-14-29-32(16-20)21-8-7-9-22(12-21)36-3/h7-9,12,14,16-19H,4-6,10-11,13,15H2,1-3H3,(H,28,34)
• InChIKey: UQPZHFWZTULXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-isobutyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6356864
• LogD (pH = 7.4): 2.6357179
• Log P: 2.6357183
• Molar Refractivity: 138.7179 cm^3
• Polarizability: 52.91897 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -6.53
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 6