1-(4-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase编号: 760721
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nc(nc1Cc1ccc(N2C(=O)NCC2)cc1)C(C)C)c1c(cncc1)C
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)Cc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C21H24N6O/c1-14(2)20-24-19(27(25-20)18-8-9-22-13-15(18)3)12-16-4-6-17(7-5-16)26-11-10-23-21(26)28/h4-9,13-14H,10-12H2,1-3H3,(H,23,28)
• InChIKey: LMYSQPWELPSUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2695992
• LogD (pH = 7.4): 2.7919648
• Log P: 3.264886
• 摩尔折射率: 109.0498 cm^3
• 极化性: 41.309452 Å^3
• 极化表面积: 75.94 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: 2.38
• LOG S: -3.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5