methyl 4-[3-cyclopropyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanoate

• ChemBase编号: 581202
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(nc(nc1CCCC(=O)OC)C1CC1)c1nc(ccc1)C
• Canonical SMILES: COC(=O)CCCc1nc(nn1c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C16H20N4O2/c1-11-5-3-6-13(17-11)20-14(7-4-8-15(21)22-2)18-16(19-20)12-9-10-12/h3,5-6,12H,4,7-10H2,1-2H3
• InChIKey: NEXVUUCQKWVURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-cyclopropyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanoate
• IUPAC传统名: methyl 4-[5-cyclopropyl-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]butanoate
• 别名: methyl 4-[3-cyclopropyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6544397
• LogD (pH = 7.4): 2.6546252
• Log P: 2.6546276
• 摩尔折射率: 83.0696 cm^3
• 极化性: 31.427485 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.93
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 7