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

• ChemBase编号: 760722
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1(ncnc1)c1ccc(CN(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C14H16N6/c1-19(9-14-16-6-7-17-14)8-12-2-4-13(5-3-12)20-11-15-10-18-20/h2-7,10-11H,8-9H2,1H3,(H,16,17)
• InChIKey: SDDCMBSVKBHQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25723088
• LogD (pH = 7.4): 0.87952006
• Log P: 0.993111
• 摩尔折射率: 79.0309 cm^3
• 极化性: 29.977015 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.11
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5