N-cyclopropyl-2,3-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 485480
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2c(c([nH]c2cc1)C)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H26N4O/c1-12-13(2)22-20-9-6-16(10-18(12)20)21(26)25(17-7-8-17)11-19-14(3)23-24(5)15(19)4/h6,9-10,17,22H,7-8,11H2,1-5H3
• InChIKey: JFOAIJOPNVWISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-indole-5-carboxamide
• 别名: N-cyclopropyl-2,3-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.122656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.029741
• LogD (pH = 7.4): 3.031786
• Log P: 3.0318122
• 摩尔折射率: 116.6756 cm^3
• 极化性: 40.21938 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.71
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4