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

• ChemBase编号: 781149
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1n(c(nc1c1ccccc1)CCC1C(=O)NC(=O)N1)c1cc(ncc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1nc(nn1c1ccnc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-12-11-14(9-10-20-12)25-16(8-7-15-18(26)23-19(27)21-15)22-17(24-25)13-5-3-2-4-6-13/h2-6,9-11,15H,7-8H2,1H3,(H2,21,23,26,27)
• InChIKey: JVUJIYFJHVISCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.939829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42990148
• LogD (pH = 7.4): 1.227531
• Log P: 1.8243465
• 摩尔折射率: 109.5669 cm^3
• 极化性: 38.557888 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: 1.31
• LOG S: -2.96
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5