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

• ChemBase编号: 332105
• 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(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H16N6O/c1-3-10-4-5-13-11(7-10)12(6-9(2)17-13)15(22)16-8-14-18-20-21-19-14/h4-7H,3,8H2,1-2H3,(H,16,22)(H,18,19,20,21)
• InChIKey: KIQHURJJTWETRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.57
• 极化表面积: 96.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.1360526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14553306
• LogD (pH = 7.4): -0.25489447
• Log P: 1.0120323
• 摩尔折射率: 84.3883 cm^3
• 极化性: 31.644606 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4