2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 369540
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(nn1CCO)CC(=O)N)c1nc2c(c(c1)OC)cccc2
• Canonical SMILES: OCCn1nc(nc1c1cc(OC)c2c(n1)cccc2)CC(=O)N
• InChI: InChI=1S/C16H17N5O3/c1-24-13-8-12(18-11-5-3-2-4-10(11)13)16-19-15(9-14(17)23)20-21(16)6-7-22/h2-5,8,22H,6-7,9H2,1H3,(H2,17,23)
• InChIKey: HWPBUFNQGBDJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-hydroxyethyl)-5-(4-methoxyquinolin-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.137601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93029475
• LogD (pH = 7.4): 0.93034387
• Log P: 0.9303445
• 摩尔折射率: 108.3326 cm^3
• 极化性: 34.77947 Å^3
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.18
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6