4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 699941
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c(nc([nH]1)CNC(=O)N1CCN(CC1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-16-6-8-17(9-7-16)20-21(18-5-3-4-10-23-18)26-19(25-20)15-24-22(29)28-13-11-27(2)12-14-28/h3-10H,11-15H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: YLVVCNOEJBCUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperazine-1-carboxamide
• 别名: 4-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.083784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5580373
• LogD (pH = 7.4): 1.9632802
• Log P: 2.1153848
• 摩尔折射率: 113.0674 cm^3
• 极化性: 45.984447 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 3.29
• LOG S: -4.86
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4