N-(1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 654207
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(=O)c(c[nH]2)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-21-17(14(2)19(13)26)12-24-9-6-16(7-10-24)25-18(5-8-22-25)23-20(27)15-3-4-15/h5,8,11,15-16H,3-4,6-7,9-10,12H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: IEEXVZQWTSXEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.294877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72810185
• LogD (pH = 7.4): 0.9134302
• Log P: 1.2733021
• 摩尔折射率: 117.3601 cm^3
• 极化性: 39.637028 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5