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

• ChemBase编号: 466683
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1cn(nc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cnn(c1)C
• InChI: InChI=1S/C22H22ClN5O/c1-27-14-16(12-25-27)11-24-13-17-15-28(18-7-9-19(29-2)10-8-18)26-22(17)20-5-3-4-6-21(20)23/h3-10,12,14-15,24H,11,13H2,1-2H3
• InChIKey: MYDDSFIDPDHOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5161861
• LogD (pH = 7.4): 3.2164667
• Log P: 4.2491956
• 摩尔折射率: 127.2159 cm^3
• 极化性: 46.129692 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.35
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6