5-methoxy-3-methyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 642917
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCCCn1ncnc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C16H19N5O2/c1-11-13-8-12(23-2)4-5-14(13)20-15(11)16(22)18-6-3-7-21-10-17-9-19-21/h4-5,8-10,20H,3,6-7H2,1-2H3,(H,18,22)
• InChIKey: JSJPRZFDADLFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0248513
• LogD (pH = 7.4): 1.0250932
• Log P: 1.0250964
• 摩尔折射率: 99.5334 cm^3
• 极化性: 33.69589 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6