N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 558104
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C16H18N4O/c1-19(8-6-12-10-18-20(2)11-12)16(21)14-4-3-13-5-7-17-15(13)9-14/h3-5,7,9-11,17H,6,8H2,1-2H3
• InChIKey: BMCGEHHNABBBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-indole-6-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.060202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8108926
• LogD (pH = 7.4): 1.8109933
• Log P: 1.8109946
• 摩尔折射率: 94.2873 cm^3
• 极化性: 32.05745 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.69
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4