3-(cyclopropylmethyl)-5-{imidazo[1,2-a]pyrimidin-2-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 366231
• 分子式: C14H13F3N6
• 平均质量: 322.2884296
• 单一同位素质量: 322.11537911
• SMILES: c1(c2n(nc(n2)CC2CC2)CC(F)(F)F)nc2n(c1)cccn2
• Canonical SMILES: FC(Cn1nc(nc1c1cn2c(n1)nccc2)CC1CC1)(F)F
• InChI: InChI=1S/C14H13F3N6/c15-14(16,17)8-23-12(20-11(21-23)6-9-2-3-9)10-7-22-5-1-4-18-13(22)19-10/h1,4-5,7,9H,2-3,6,8H2
• InChIKey: WYYFOWMDBOCRBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5539603
• LogD (pH = 7.4): 2.554056
• Log P: 2.5540571
• 摩尔折射率: 99.6455 cm^3
• 极化性: 28.137783 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.8
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5