1-methyl-3-(propan-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 692092
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cc(nn2C)C(C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H26N4O/c1-11(2)17-9-18(24(6)23-17)20(25)21-10-15-7-12(3)8-16-13(4)14(5)22-19(15)16/h7-9,11,22H,10H2,1-6H3,(H,21,25)
• InChIKey: FOEQRVMBBKEYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376434
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8198786
• LogD (pH = 7.4): 3.819954
• Log P: 3.8199549
• 摩尔折射率: 113.5381 cm^3
• 极化性: 39.116035 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.34
• LOG S: -4.52
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4