2-cyclopropyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 318463
• 分子式: C12H12F3N5
• 平均质量: 283.2523896
• 单一同位素质量: 283.10448007
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)C1CC1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1cnc(nc1)C1CC1)CC(F)(F)F
• InChI: InChI=1S/C12H12F3N5/c1-7-18-11(20(19-7)6-12(13,14)15)9-4-16-10(17-5-9)8-2-3-8/h4-5,8H,2-3,6H2,1H3
• InChIKey: JHJCCNJJKGWMAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4853342
• LogD (pH = 7.4): 2.4853754
• Log P: 2.4853761
• 摩尔折射率: 87.9995 cm^3
• 极化性: 24.208153 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.78
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4