1-{[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 385315
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: n1c(n(nc1C1CCCC1)CC(F)(F)F)Cn1c(=O)[nH]c(=O)c(c1)C
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C15H18F3N5O2/c1-9-6-22(14(25)20-13(9)24)7-11-19-12(10-4-2-3-5-10)21-23(11)8-15(16,17)18/h6,10H,2-5,7-8H2,1H3,(H,20,24,25)
• InChIKey: NIFMXPWZYVVRED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.25379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.608482
• LogD (pH = 7.4): 2.6027815
• Log P: 2.6087708
• 摩尔折射率: 93.9159 cm^3
• 极化性: 30.290672 Å^3
• 极化表面积: 80.12 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: 1.93
• LOG S: -3.45
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 5