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

• ChemBase编号: 554871
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-4-12-13-7-5-6-8-14(13)20-17(12)18(23)21-15(11-24-3)16-9-10-19-22(16)2/h5-10,15,20H,4,11H2,1-3H3,(H,21,23)
• InChIKey: QFYVBHLLLOIYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.426107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1093404
• LogD (pH = 7.4): 2.1094396
• Log P: 2.1094413
• 摩尔折射率: 104.7465 cm^3
• 极化性: 36.350815 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.25
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6