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

• ChemBase编号: 733487
• 分子式: C14H18F3N5O2
• 平均质量: 345.3202296
• 单一同位素质量: 345.1412595
• SMILES: N1(C(=O)N(CC1=O)C)Cc1nc(nn1CC(F)(F)F)C1CCCC1
• Canonical SMILES: CN1CC(=O)N(C1=O)Cc1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C14H18F3N5O2/c1-20-7-11(23)21(13(20)24)6-10-18-12(9-4-2-3-5-9)19-22(10)8-14(15,16)17/h9H,2-8H2,1H3
• InChIKey: ZBFJNWSEOVBKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.789616
• LogD (pH = 7.4): 1.7896376
• Log P: 1.7896378
• 摩尔折射率: 89.5323 cm^3
• 极化性: 28.749144 Å^3
• 极化表面积: 71.33 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: 0.84
• LOG S: -2.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5