3-ethyl-N-[2-(1H-indol-1-yl)ethyl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 456954
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-3-14-12(2)16(20-19-14)17(22)18-9-11-21-10-8-13-6-4-5-7-15(13)21/h4-8,10H,3,9,11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: RJESXAVRGDBDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(1H-indol-1-yl)ethyl]-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(indol-1-yl)ethyl]-4-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[2-(1H-indol-1-yl)ethyl]-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.814765
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7411158
• LogD (pH = 7.4): 2.741216
• Log P: 2.7412336
• 摩尔折射率: 87.9298 cm^3
• 极化性: 33.829163 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: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.17
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4