[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 651911
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(c1ncn[nH]1)C
• Canonical SMILES: CC(c1ncn[nH]1)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C14H18N6/c1-8-4-5-11-13(9(8)2)19-12(18-11)6-15-10(3)14-16-7-17-20-14/h4-5,7,10,15H,6H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: LSQCBLMALZLZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.235745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2144645
• LogD (pH = 7.4): 1.8235333
• Log P: 1.9019302
• 摩尔折射率: 78.9209 cm^3
• 极化性: 30.742718 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 0.93
• LOG S: -0.95
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4