methyl 6-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyridine-3-carboxylate

• ChemBase编号: 646615
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(n(nc1C(C)C)c1cc(ncc1)C)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C18H19N5O2/c1-11(2)16-21-17(15-6-5-13(10-20-15)18(24)25-4)23(22-16)14-7-8-19-12(3)9-14/h5-11H,1-4H3
• InChIKey: NOCWZCAZJLQQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyridine-3-carboxylate
• 别名: methyl 6-[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7709658
• LogD (pH = 7.4): 2.6282187
• Log P: 3.2494824
• 摩尔折射率: 104.4522 cm^3
• 极化性: 36.636173 Å^3
• 极化表面积: 82.79 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.54
• 极化表面积: 82.79 Å^2
• 可自由旋转的化学键: 5