5-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 781763
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: c1(c2c(=O)[nH]c(=O)n(c2)C)nc(nn1c1ccc(C(F)(F)F)cc1)C1CC1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1c1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1)C
• InChI: InChI=1S/C17H14F3N5O2/c1-24-8-12(15(26)22-16(24)27)14-21-13(9-2-3-9)23-25(14)11-6-4-10(5-7-11)17(18,19)20/h4-9H,2-3H2,1H3,(H,22,26,27)
• InChIKey: OQGSWXLEMPJIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.778597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2875307
• LogD (pH = 7.4): 3.2701206
• Log P: 3.2877576
• 摩尔折射率: 90.3284 cm^3
• 极化性: 33.17333 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.28
• LOG S: -3.04
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4