3-{[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 835732
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(c(nc(n1)C1CC1)CN1C(=O)NCC1=O)c1c2ncccc2ccc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C18H16N6O2/c25-15-9-20-18(26)23(15)10-14-21-17(12-6-7-12)22-24(14)13-5-1-3-11-4-2-8-19-16(11)13/h1-5,8,12H,6-7,9-10H2,(H,20,26)
• InChIKey: DGWBULJQGKAVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-[(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)methyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.944204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5698775
• LogD (pH = 7.4): 1.5721129
• Log P: 1.572154
• 摩尔折射率: 93.3631 cm^3
• 极化性: 36.9098 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4