5-{2-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 708771
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: n1n(c(nc1C1CC1)CCC1C(=O)NC(=O)N1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1nc(nn1c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C16H16ClN5O2/c17-10-3-5-11(6-4-10)22-13(19-14(21-22)9-1-2-9)8-7-12-15(23)20-16(24)18-12/h3-6,9,12H,1-2,7-8H2,(H2,18,20,23,24)
• InChIKey: PSZNZCMDAAUMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.922195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3862908
• LogD (pH = 7.4): 2.3850389
• Log P: 2.386331
• 摩尔折射率: 88.5496 cm^3
• 极化性: 34.05391 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5