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

• ChemBase编号: 566797
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(nn1C)CC1CCN(CC1)C)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C20H28N6O/c1-14-4-5-16(13-17(14)26-11-8-21-20(26)27)19-22-18(23-25(19)3)12-15-6-9-24(2)10-7-15/h4-5,13,15H,6-12H2,1-3H3,(H,21,27)
• InChIKey: BBIPLVUSYHPSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{1-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{2-methyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}phenyl)imidazolidin-2-one
• 别名: 1-(2-methyl-5-{1-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)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): -0.90243834
• LogD (pH = 7.4): 0.78338957
• Log P: 2.3143618
• 摩尔折射率: 128.7874 cm^3
• 极化性: 40.7798 Å^3
• 极化表面积: 66.29 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: 1.53
• LOG S: -3.19
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4