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

• ChemBase编号: 458729
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(ncc(c1)CNCc1nc2c([nH]1)c(c(cc2)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H23N5O/c1-14-8-9-17-21(15(14)2)25-20(24-17)12-22-10-16-11-23-26(13-16)18-6-4-5-7-19(18)27-3/h4-9,11,13,22H,10,12H2,1-3H3,(H,24,25)
• InChIKey: YVDCEIQTQYJOFQ-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-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[1-(2-methoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.079157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9596151
• LogD (pH = 7.4): 3.385007
• Log P: 3.5704825
• 摩尔折射率: 107.0634 cm^3
• 极化性: 42.617275 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 3.34
• LOG S: -3.68
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6