methyl 2-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]acetate

• ChemBase编号: 708032
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(nc(n1)C(C)C)CC(=O)OC)c1c2ncccc2ccc1
• Canonical SMILES: COC(=O)Cc1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C17H18N4O2/c1-11(2)17-19-14(10-15(22)23-3)21(20-17)13-8-4-6-12-7-5-9-18-16(12)13/h4-9,11H,10H2,1-3H3
• InChIKey: ZPRCTRCLEFLQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]acetate
• IUPAC传统名: methyl 2-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]acetate
• 别名: methyl (3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3006325
• LogD (pH = 7.4): 3.302896
• Log P: 3.302925
• 摩尔折射率: 86.8948 cm^3
• 极化性: 34.87692 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.61
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 5