methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl][(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 664137
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1n(cc(n1)CN(CCc1nc2c([nH]1)cccc2C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N6/c1-15-7-6-10-18-20(15)22-19(21-18)11-12-25(2)13-16-14-26(24-23-16)17-8-4-3-5-9-17/h3-10,14H,11-13H2,1-2H3,(H,21,22)
• InChIKey: OFXRWWSHOKXDEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6256369
• LogD (pH = 7.4): 3.3603182
• Log P: 3.535389
• 摩尔折射率: 103.3879 cm^3
• 极化性: 41.066555 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.88
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6