2-cyclopropyl-5-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 643161
• 分子式: C16H13F3N6O
• 平均质量: 362.3092296
• 单一同位素质量: 362.11029373
• SMILES: c1(nc(nn1CC(F)(F)F)c1ccncc1)c1c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: FC(Cn1nc(nc1c1cnc([nH]c1=O)C1CC1)c1ccncc1)(F)F
• InChI: InChI=1S/C16H13F3N6O/c17-16(18,19)8-25-14(22-13(24-25)10-3-5-20-6-4-10)11-7-21-12(9-1-2-9)23-15(11)26/h3-7,9H,1-2,8H2,(H,21,23,26)
• InChIKey: GQXZNBAXZKCCJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.251997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4644442
• LogD (pH = 7.4): 2.4143305
• Log P: 2.4662526
• 摩尔折射率: 107.46 cm^3
• 极化性: 31.806505 Å^3
• 极化表面积: 85.06 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5