3-{[1-(2,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 400141
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(nc(n1)CC(C)C)c1c(ccc(c1)C)C)CN1C(=O)NCC1=O
• Canonical SMILES: CC(Cc1nc(n(n1)c1cc(C)ccc1C)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C18H23N5O2/c1-11(2)7-15-20-16(10-22-17(24)9-19-18(22)25)23(21-15)14-8-12(3)5-6-13(14)4/h5-6,8,11H,7,9-10H2,1-4H3,(H,19,25)
• InChIKey: XKZYSICIRCIROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.278832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.079482
• LogD (pH = 7.4): 3.0794888
• Log P: 3.0794947
• 摩尔折射率: 95.9015 cm^3
• 极化性: 36.39702 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: 2.98
• LOG S: -4.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5