2-cyclopropyl-5-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine

• ChemBase编号: 720500
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1cnc(nc1C)C1CC1)C1CC1
• InChI: InChI=1S/C19H20N6/c1-11-9-15(7-8-20-11)25-19(23-18(24-25)14-5-6-14)16-10-21-17(13-3-4-13)22-12(16)2/h7-10,13-14H,3-6H2,1-2H3
• InChIKey: QZMABGJFYWXRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5889189
• LogD (pH = 7.4): 2.4149606
• Log P: 3.0726273
• 摩尔折射率: 106.433 cm^3
• 极化性: 37.07419 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: 2.35
• LOG S: -3.63
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4