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

• ChemBase编号: 500381
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)c1ncc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C18H16N4O2/c1-24-18(23)13-9-10-15(19-11-13)17-20-16(12-7-8-12)21-22(17)14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3
• InChIKey: IACPFHRWKMWIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8120868
• LogD (pH = 7.4): 3.8120873
• Log P: 3.8120873
• 摩尔折射率: 100.2154 cm^3
• 极化性: 35.042675 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: 3.38
• LOG S: -4.42
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 5