{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(4,6-dimethylpyrimidin-2-yl)methyl]amine

• ChemBase编号: 704426
• 分子式: C24H24ClN5O
• 平均质量: 433.93326
• 单一同位素质量: 433.16693809
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1nc(cc(n1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H24ClN5O/c1-16-12-17(2)28-23(27-16)14-26-13-18-15-30(19-8-10-20(31-3)11-9-19)29-24(18)21-6-4-5-7-22(21)25/h4-12,15,26H,13-14H2,1-3H3
• InChIKey: GFUXXKCQWXSHHT-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}[(4,6-dimethylpyrimidin-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(4,6-dimethylpyrimidin-2-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.352865
• LogD (pH = 7.4): 4.4929223
• Log P: 4.5709014
• 摩尔折射率: 123.6705 cm^3
• 极化性: 49.305115 Å^3
• 极化表面积: 64.86 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: 3.79
• LOG S: -5.97
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6