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

• ChemBase编号: 578990
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)CN1C(=O)NC(=O)C1(C)C
• Canonical SMILES: O=C1NC(=O)C(N1Cc1nc(nn1c1ccc(cc1)C(F)(F)F)C)(C)C
• InChI: InChI=1S/C16H16F3N5O2/c1-9-20-12(8-23-14(26)21-13(25)15(23,2)3)24(22-9)11-6-4-10(5-7-11)16(17,18)19/h4-7H,8H2,1-3H3,(H,21,25,26)
• InChIKey: QCONXSVAYUNTNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.147024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.374477
• LogD (pH = 7.4): 2.373732
• Log P: 2.3745024
• 摩尔折射率: 87.2235 cm^3
• 极化性: 32.24549 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: 2.2
• LOG S: -3.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4