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

• ChemBase编号: 776699
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1n(c(nc1C1CC1)CCC1C(=O)NC(=O)N1)c1cc(ncc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1nc(nn1c1ccnc(c1)C)C1CC1
• InChI: InChI=1S/C16H18N6O2/c1-9-8-11(6-7-17-9)22-13(19-14(21-22)10-2-3-10)5-4-12-15(23)20-16(24)18-12/h6-8,10,12H,2-5H2,1H3,(H2,18,20,23,24)
• InChIKey: HFXMUBZCRFICFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.936191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6990521
• LogD (pH = 7.4): 0.0924394
• Log P: 0.69475734
• 摩尔折射率: 86.1794 cm^3
• 极化性: 33.04256 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.82
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5