5-chloro-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 559746
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C20H25ClN4O/c1-11(2)25-14(5)17(13(4)23-25)10-24(6)20(26)19-12(3)16-9-15(21)7-8-18(16)22-19/h7-9,11,22H,10H2,1-6H3
• InChIKey: SESGYCMPBFSQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,3-dimethyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.402103
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6623006
• LogD (pH = 7.4): 3.6640918
• Log P: 3.664115
• 摩尔折射率: 118.1644 cm^3
• 极化性: 41.045643 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: 2.76
• LOG S: -4.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4