1,7-dimethyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 640527
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NC(c1[nH]c(=O)[nH]n1)C)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H17N5O2/c1-8-5-4-6-10-7-11(20(3)12(8)10)14(21)16-9(2)13-17-15(22)19-18-13/h4-7,9H,1-3H3,(H,16,21)(H2,17,18,19,22)
• InChIKey: YGRATAZJHIBBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.38243
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5131314
• LogD (pH = 7.4): 1.4740247
• Log P: 1.5136576
• 摩尔折射率: 82.0354 cm^3
• 极化性: 31.610134 Å^3
• 极化表面积: 87.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.69
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3