methyl 6-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyridine-3-carboxylate

• ChemBase编号: 544354
• 分子式: C12H12N4O2
• 平均质量: 244.24928
• 单一同位素质量: 244.09602564
• SMILES: n1c([nH]nc1C1CC1)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H12N4O2/c1-18-12(17)8-4-5-9(13-6-8)11-14-10(15-16-11)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,15,16)
• InChIKey: VKFMEGRDFNPUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.245287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.124165
• LogD (pH = 7.4): 2.0686965
• Log P: 2.1249244
• 摩尔折射率: 75.5411 cm^3
• 极化性: 24.799425 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.0
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4