(1H-imidazol-4-ylmethyl)(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 830555
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(ncc(c1)CN(Cc1nc[nH]c1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1c[nH]cn1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C16H19N5/c1-13-5-3-4-6-16(13)21-10-14(7-19-21)9-20(2)11-15-8-17-12-18-15/h3-8,10,12H,9,11H2,1-2H3,(H,17,18)
• InChIKey: QTUACZSKNHHAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(methyl){[1-(2-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: (1H-imidazol-4-ylmethyl)methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.908635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.172921
• LogD (pH = 7.4): 2.129877
• Log P: 2.2013574
• 摩尔折射率: 85.0488 cm^3
• 极化性: 32.641865 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: 1.83
• LOG S: -1.81
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5