[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 791428
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(nc(cc1C)C)CC(NCc1c(n2c(ncc2)C)cccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H25N5/c1-14-11-16(3)24(22-14)13-15(2)21-12-18-7-5-6-8-19(18)23-10-9-20-17(23)4/h5-11,15,21H,12-13H2,1-4H3
• InChIKey: CJFZOYQJEHTXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({[2-(2-methylimidazol-1-yl)phenyl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.662091
• LogD (pH = 7.4): 0.471211
• Log P: 2.3949113
• 摩尔折射率: 118.8475 cm^3
• 极化性: 37.93859 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.86
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6