{[4-(1H-imidazol-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 363204
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(cncc1)c1ccc(CN(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H17N5/c1-19(11-15-17-6-7-18-15)10-13-2-4-14(5-3-13)20-9-8-16-12-20/h2-9,12H,10-11H2,1H3,(H,17,18)
• InChIKey: ULZQOUKQNBKRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(1H-imidazol-2-yl)-N-[4-(1H-imidazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4147813
• LogD (pH = 7.4): 1.1927177
• Log P: 1.3569766
• 摩尔折射率: 89.4435 cm^3
• 极化性: 30.885326 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.39
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5