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

• ChemBase编号: 386607
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C23H27N5O3/c1-14-18-13-17(31-2)5-6-19(18)25-21(14)23(30)27-11-8-16(9-12-27)28-20(7-10-24-28)26-22(29)15-3-4-15/h5-7,10,13,15-16,25H,3-4,8-9,11-12H2,1-2H3,(H,26,29)
• InChIKey: TWJBKLCZXJKEHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9902173
• LogD (pH = 7.4): 1.9902902
• Log P: 1.9902916
• 摩尔折射率: 129.3381 cm^3
• 极化性: 45.371517 Å^3
• 极化表面积: 92.25 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -6.76
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4