2,3,6-trimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 677767
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1nc([nH]n1)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1nnn[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C15H16N6O/c1-8-4-5-12-11(6-8)14(9(2)10(3)17-12)15(22)16-7-13-18-20-21-19-13/h4-6H,7H2,1-3H3,(H,16,22)(H,18,19,20,21)
• InChIKey: RKDNQAAOJLLTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-(1H-tetrazol-5-ylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.1671133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21283114
• LogD (pH = 7.4): -0.18605903
• Log P: 0.973429
• 摩尔折射率: 84.8285 cm^3
• 极化性: 31.568167 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.51
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3