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

• ChemBase编号: 708650
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(ncc(c1)CN(Cc1ncc[nH]1)C)c1cc(c(cc1)C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H21N5/c1-13-4-5-16(8-14(13)2)22-11-15(9-20-22)10-21(3)12-17-18-6-7-19-17/h4-9,11H,10,12H2,1-3H3,(H,18,19)
• InChIKey: WZMVMJOHDMYLNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.841493
• LogD (pH = 7.4): 2.666446
• Log P: 2.7064734
• 摩尔折射率: 89.9392 cm^3
• 极化性: 34.40711 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.52
• LOG S: -2.5
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5