4-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide

• ChemBase编号: 384352
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(n(ccn1)Cc1ccc(C(=O)NC)cc1)c1ncc[nH]1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O/c1-16-15(21)12-4-2-11(3-5-12)10-20-9-8-19-14(20)13-17-6-7-18-13/h2-9H,10H2,1H3,(H,16,21)(H,17,18)
• InChIKey: CKOSASMKILJIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl}-N-methylbenzamide
• 别名: 4-(1H,1'H-2,2'-biimidazol-1-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.232621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0173832
• LogD (pH = 7.4): 1.1588218
• Log P: 1.1610864
• 摩尔折射率: 100.519 cm^3
• 极化性: 29.584606 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.1
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4