{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 405442
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C17H21N5/c1-12-4-5-13(2)15(8-12)17-14(9-20-21-17)10-22(3)11-16-18-6-7-19-16/h4-9H,10-11H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: PXZWMMIPVMURRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.612629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7765648
• LogD (pH = 7.4): 2.8602622
• Log P: 2.9579146
• 摩尔折射率: 90.0291 cm^3
• 极化性: 35.1076 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.2
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5