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

• ChemBase编号: 630705
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H27N5O2/c1-14-15(2)25-20-6-5-17(13-19(14)20)23(30)27-11-8-18(9-12-27)28-21(7-10-24-28)26-22(29)16-3-4-16/h5-7,10,13,16,18,25H,3-4,8-9,11-12H2,1-2H3,(H,26,29)
• InChIKey: OWJMNWJBYFKSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4274487
• LogD (pH = 7.4): 2.4275217
• Log P: 2.4275231
• 摩尔折射率: 128.1471 cm^3
• 极化性: 44.604416 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -7.31
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4