1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 728190
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCN(CC1)c1ncccc1C)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-15-7-6-10-22-20(15)25-11-13-26(14-12-25)21(27)18-16(2)23-19(24-18)17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3,(H,23,24)
• InChIKey: SAKJDDITYSXJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.568586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2260592
• LogD (pH = 7.4): 3.2759924
• Log P: 3.3913963
• 摩尔折射率: 117.5103 cm^3
• 极化性: 40.250763 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3