N-cyclopropyl-1,6-dimethyl-2-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 735916
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N(C1CC1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N(C1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-8-11-19(20(26)23(15)2)21(27)24(17-9-10-17)13-16-12-22-25(14-16)18-6-4-3-5-7-18/h3-8,11-12,14,17H,9-10,13H2,1-2H3
• InChIKey: RITBEIKNGPENFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,6-dimethyl-2-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1,6-dimethyl-2-oxo-N-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1,6-dimethyl-2-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9460877
• LogD (pH = 7.4): 1.9461191
• Log P: 1.9461194
• 摩尔折射率: 106.6365 cm^3
• 极化性: 39.97633 Å^3
• 极化表面积: 58.44 Å^2