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

• ChemBase编号: 572546
• 分子式: C12H12F3N5O
• 平均质量: 299.2517896
• 单一同位素质量: 299.09939469
• SMILES: c1(n(nc(n1)CC1CC1)CC(F)(F)F)c1c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1c1nc(nn1CC(F)(F)F)CC1CC1
• InChI: InChI=1S/C12H12F3N5O/c13-12(14,15)5-20-10(8-4-16-6-17-11(8)21)18-9(19-20)3-7-1-2-7/h4,6-7H,1-3,5H2,(H,16,17,21)
• InChIKey: ITVDNZFXOGYNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 5-[3-(cyclopropylmethyl)-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: 8.458469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9916829
• LogD (pH = 7.4): 1.9589869
• Log P: 1.9921206
• 摩尔折射率: 78.9148 cm^3
• 极化性: 24.371105 Å^3
• 极化表面积: 72.17 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: 1
• Log P: 0.56
• LOG S: -1.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5