N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 619250
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C(c1c([nH]nc1C)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C20H26N4O/c1-10-8-11(2)18-16(9-10)12(3)19(21-18)20(25)24(7)15(6)17-13(4)22-23-14(17)5/h8-9,15,21H,1-7H3,(H,22,23)
• InChIKey: DAJAKYCIPKBQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.005027
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6037195
• LogD (pH = 7.4): 3.6063948
• Log P: 3.606429
• 摩尔折射率: 103.4774 cm^3
• 极化性: 39.12113 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.81
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3