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

• ChemBase编号: 690856
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O/c1-4-21-9-7-15-12-16(5-6-17(15)21)18(23)19-8-10-22-14(3)11-13(2)20-22/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,19,23)
• InChIKey: MPYHTLHUCPARFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.965396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.284341
• LogD (pH = 7.4): 2.287283
• Log P: 2.2873206
• 摩尔折射率: 103.4985 cm^3
• 极化性: 35.583046 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: 2.89
• LOG S: -3.93
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5