2,3,6-trimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 484261
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCc1n[nH]c(=O)[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C17H19N5O2/c1-9-4-5-13-12(8-9)15(10(2)11(3)19-13)16(23)18-7-6-14-20-17(24)22-21-14/h4-5,8H,6-7H2,1-3H3,(H,18,23)(H2,20,21,22,24)
• InChIKey: ODIPBNMNQKDBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.554808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7282722
• LogD (pH = 7.4): 1.7146326
• Log P: 1.7419131
• 摩尔折射率: 89.9342 cm^3
• 极化性: 34.779858 Å^3
• 极化表面积: 95.48 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.33
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4