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

• ChemBase编号: 388619
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C20H26N4O/c1-6-15-10-18(24(5)23-15)20(25)21-11-14-8-12(3)9-16-13(4)17(7-2)22-19(14)16/h8-10,22H,6-7,11H2,1-5H3,(H,21,25)
• InChIKey: SWDNSYCQVQFAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388626
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7993937
• LogD (pH = 7.4): 3.7994897
• Log P: 3.799491
• 摩尔折射率: 113.4876 cm^3
• 极化性: 39.115932 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: 3.52
• LOG S: -4.67
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5