1-{5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 567921
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc(n1)C1CC1)c1cc(N2C(=O)NCC2)c(cc1)C)c1c(cncc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C21H22N6O/c1-13-3-4-16(11-18(13)26-10-9-23-21(26)28)20-24-19(15-5-6-15)25-27(20)17-7-8-22-12-14(17)2/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,23,28)
• InChIKey: XYUJGRJNEWMMKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.339672
• LogD (pH = 7.4): 2.8993347
• Log P: 3.3314807
• 摩尔折射率: 118.2278 cm^3
• 极化性: 41.259377 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4