5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 663855
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1cnc(nc1)c1cccnc1)C1CC1
• InChI: InChI=1S/C20H16N6/c1-2-6-17(7-3-1)26-20(24-19(25-26)14-8-9-14)16-12-22-18(23-13-16)15-5-4-10-21-11-15/h1-7,10-14H,8-9H2
• InChIKey: XOPUIPGGNMFEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-2-(pyridin-3-yl)pyrimidine
• 别名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7908566
• LogD (pH = 7.4): 3.7992063
• Log P: 3.799314
• 摩尔折射率: 120.6375 cm^3
• 极化性: 39.14431 Å^3
• 极化表面积: 69.38 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: 0
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4