[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 494537
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c2c([nH]c1CNCc1c(n[nH]c1)c1ccc(cc1)OC)c(c(cc2)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H23N5O/c1-13-4-9-18-20(14(13)2)25-19(24-18)12-22-10-16-11-23-26-21(16)15-5-7-17(27-3)8-6-15/h4-9,11,22H,10,12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: WYUNPXQHMVFGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.07763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7772921
• LogD (pH = 7.4): 3.4191005
• Log P: 3.8219235
• 摩尔折射率: 107.1533 cm^3
• 极化性: 43.31529 Å^3
• 极化表面积: 78.62 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: 3
• Log P: 2.97
• LOG S: -3.36
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 6