2,8-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 488250
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(c(nc2c(c1)cccc2C)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C14H14N6O/c1-8-4-3-5-10-6-11(9(2)16-13(8)10)14(21)15-7-12-17-19-20-18-12/h3-6H,7H2,1-2H3,(H,15,21)(H,17,18,19,20)
• InChIKey: VVLQUNHJRKEGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1634574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30040184
• LogD (pH = 7.4): -0.6994783
• Log P: 0.4716352
• 摩尔折射率: 79.7873 cm^3
• 极化性: 29.805798 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: 1.08
• LOG S: -2.18
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3