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

• ChemBase编号: 842910
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: n1(ncc(c1)CN(Cc1cn(nc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C16H18ClN5/c1-20(9-13-7-18-21(2)11-13)10-14-8-19-22(12-14)16-6-4-3-5-15(16)17/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: HAEJTPWGVNEVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.75
• 极化表面积: 38.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1451193
• LogD (pH = 7.4): 2.5782626
• Log P: 2.756839
• 摩尔折射率: 101.2832 cm^3
• 极化性: 34.488064 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5