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

• ChemBase编号: 610577
• 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)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C17H21N5O/c1-4-22-10-19-21-15(22)7-8-18-17(23)16-12(3)13-9-11(2)5-6-14(13)20-16/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,18,23)
• InChIKey: SVQZSNOXOWGJJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6292207
• LogD (pH = 7.4): 1.6293805
• Log P: 1.6293827
• 摩尔折射率: 92.5348 cm^3
• 极化性: 34.709793 Å^3
• 极化表面积: 75.6 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: 1.13
• LOG S: -2.43
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5