N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 345328
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N5O/c1-10-5-6-15-14(9-10)11(2)16(20-15)17(23)18-7-8-22-13(4)19-12(3)21-22/h5-6,9,20H,7-8H2,1-4H3,(H,18,23)
• InChIKey: KRPMBXLJFVTXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1946588
• LogD (pH = 7.4): 2.1955748
• Log P: 2.1955864
• 摩尔折射率: 102.3111 cm^3
• 极化性: 34.622757 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4