N-cyclopropyl-5-methoxy-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 349495
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)c2ccccc2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-27-19-11-21-17(9-18(19)25)20(26)23(15-7-8-15)12-14-10-22-24(13-14)16-5-3-2-4-6-16/h2-6,9-11,13,15H,7-8,12H2,1H3,(H,21,25)
• InChIKey: JTGSMWIAEUMUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methoxy-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methoxy-4-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-1H-pyridine-2-carboxamide
• 别名: N-cyclopropyl-5-methoxy-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.233798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6835388
• LogD (pH = 7.4): 1.6776285
• Log P: 1.6836469
• 摩尔折射率: 103.4414 cm^3
• 极化性: 38.831123 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.18
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6