methyl 1-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate

• ChemBase编号: 400288
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C2(CC2)C(=O)OC)n(nc(n1)C(C)C)c1c(cncc1)C
• Canonical SMILES: COC(=O)C1(CC1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)13-18-14(16(6-7-16)15(21)22-4)20(19-13)12-5-8-17-9-11(12)3/h5,8-10H,6-7H2,1-4H3
• InChIKey: WLMJRWSNPMPIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
• 别名: methyl 1-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0792553
• LogD (pH = 7.4): 2.6405482
• Log P: 3.0708902
• 摩尔折射率: 83.1311 cm^3
• 极化性: 32.0788 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: 2.02
• LOG S: -3.12
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 5