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

• ChemBase编号: 411927
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCc1c(n(nc1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cc2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C20H26N4O/c1-6-24-15(4)17(14(3)22-24)10-11-21-20(25)18-12-16-9-7-8-13(2)19(16)23(18)5/h7-9,12H,6,10-11H2,1-5H3,(H,21,25)
• InChIKey: HNGDWKJTLQAYLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.100595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9298208
• LogD (pH = 7.4): 2.932127
• Log P: 2.9321566
• 摩尔折射率: 113.6958 cm^3
• 极化性: 39.117294 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5