2,8-dimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 760308
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nnn[nH]1)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2nnn[nH]2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C15H16N6O/c1-8-5-4-6-11-12(7-9(2)16-13(8)11)15(22)17-10(3)14-18-20-21-19-14/h4-7,10H,1-3H3,(H,17,22)(H,18,19,20,21)
• InChIKey: IZXMEUOSDAKWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[1-(1H-tetrazol-5-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.0666413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23169504
• LogD (pH = 7.4): -0.13195044
• Log P: 1.1312041
• 摩尔折射率: 84.2812 cm^3
• 极化性: 31.646559 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: 1.24
• LOG S: -2.42
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3