N-(1-methyl-1H-1,2,3-triazol-4-yl)-2-[4-(quinolin-8-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 436489
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(nnn(c1)C)NC(=O)Cn1ncc(c1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C)Cn1ncc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C17H15N7O/c1-23-10-15(21-22-23)20-16(25)11-24-9-13(8-19-24)14-6-2-4-12-5-3-7-18-17(12)14/h2-10H,11H2,1H3,(H,20,25)
• InChIKey: MZIKWKXPVWEUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-2-[4-(quinolin-8-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-2-[4-(quinolin-8-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-2-(4-quinolin-8-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7505366
• LogD (pH = 7.4): 1.7594478
• Log P: 1.7597128
• 摩尔折射率: 115.9547 cm^3
• 极化性: 36.87788 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.25
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4