{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 374129
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H20ClN5/c1-12-8-19-16(20-12)11-22(2)9-14-10-23(3)21-17(14)13-5-4-6-15(18)7-13/h4-8,10H,9,11H2,1-3H3,(H,19,20)
• InChIKey: AITSQKMFHRPYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4942582
• LogD (pH = 7.4): 2.690085
• Log P: 2.7901628
• 摩尔折射率: 104.559 cm^3
• 极化性: 36.93228 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.65
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5