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

• ChemBase ID: 512981
• Molecular Formular: C29H29N5O3
• Molecular Mass: 495.57226
• Monoisotopic Mass: 495.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(c1n[nH]c(c1)c1ccccc1)C)C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C29H29N5O3/c1-19(25-15-26(32-31-25)21-11-7-4-8-12-21)33(2)29(37)24-18-34(22-13-14-22)17-23(27(24)35)28(36)30-16-20-9-5-3-6-10-20/h3-12,15,17-19,22H,13-14,16H2,1-2H3,(H,30,36)(H,31,32)
• InChIKey: YQPUGMWPYBGNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3245423
• LogD (pH = 7.4): 3.3245497
• Log P: 3.3245862
• Molar Refractivity: 142.5034 cm^3
• Polarizability: 55.135994 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -8.07
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 8