3,5,7-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 433651
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O/c1-13-9-14(2)17-16(10-13)15(3)18(23-17)19(25)21-11-20(5-6-20)12-24-8-4-7-22-24/h4,7-10,23H,5-6,11-12H2,1-3H3,(H,21,25)
• InChIKey: CPWUHDCCZICQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095026
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4039445
• LogD (pH = 7.4): 3.4040775
• Log P: 3.4040794
• 摩尔折射率: 110.9356 cm^3
• 极化性: 38.552643 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.91
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5