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

• ChemBase编号: 489506
• 分子式: C25H26ClN5O
• 平均质量: 447.95984
• 单一同位素质量: 447.18258816
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCc1nc(cc(n1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H26ClN5O/c1-17-14-18(2)29-24(28-17)12-13-27-15-19-16-31(20-8-10-21(32-3)11-9-20)30-25(19)22-6-4-5-7-23(22)26/h4-11,14,16,27H,12-13,15H2,1-3H3
• InChIKey: LWWQELLQYMRXGU-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}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4,6-dimethyl-2-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5640663
• LogD (pH = 7.4): 2.983301
• Log P: 4.7616816
• 摩尔折射率: 128.3699 cm^3
• 极化性: 51.073418 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.65
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7