3-(cyclopropylmethyl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 664269
• 分子式: C16H18F3N7
• 平均质量: 365.3562296
• 单一同位素质量: 365.15757827
• SMILES: c1(n(nc(n1)CC1CC1)CC(F)(F)F)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1nc(nn1CC(F)(F)F)CC1CC1)C
• InChI: InChI=1S/C16H18F3N7/c1-9(2)12-6-11(22-15-20-8-21-26(12)15)14-23-13(5-10-3-4-10)24-25(14)7-16(17,18)19/h6,8-10H,3-5,7H2,1-2H3
• InChIKey: MIBPVCNRMZJHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(cyclopropylmethyl)-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.841745
• LogD (pH = 7.4): 3.8417463
• Log P: 3.8417463
• 摩尔折射率: 122.6061 cm^3
• 极化性: 32.692043 Å^3
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 6