[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 849557
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(cnn1)CCOC)CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1[nH]c2c(n1)ccc(c2C)C)C
• InChI: InChI=1S/C17H24N6O/c1-12-5-6-14-17(13(12)2)20-15(19-14)9-22(3)10-16-21-18-11-23(16)7-8-24-4/h5-6,11H,7-10H2,1-4H3,(H,19,20)
• InChIKey: JLIRVQUEYBIDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.074285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6795768
• LogD (pH = 7.4): 1.1833458
• Log P: 1.1963284
• 摩尔折射率: 95.9714 cm^3
• 极化性: 36.882107 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.04
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7