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

• ChemBase编号: 745716
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C18H15N7O/c1-11(17-22-24-25-23-17)20-18(26)14-10-16(12-6-8-19-9-7-12)21-15-5-3-2-4-13(14)15/h2-11H,1H3,(H,20,26)(H,22,23,24,25)
• InChIKey: ICZXYCKMOGFDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1420436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40021703
• LogD (pH = 7.4): 0.03862811
• Log P: 1.1476705
• 摩尔折射率: 97.2558 cm^3
• 极化性: 38.173656 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4