5-methoxy-1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 502856
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1ncnn1C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H19N5O2/c1-20-13-5-4-12(23-3)8-11(13)9-14(20)16(22)17-7-6-15-18-10-19-21(15)2/h4-5,8-10H,6-7H2,1-3H3,(H,17,22)
• InChIKey: FGFYHEFZFXVRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.985136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90822023
• LogD (pH = 7.4): 0.9083215
• Log P: 0.9083228
• 摩尔折射率: 99.0735 cm^3
• 极化性: 33.612015 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.98
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5