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

• ChemBase编号: 819585
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1ccncc1C)C)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-19-15-26-13-12-21(19)16-28(2)17-22-18-29(23-9-5-4-6-10-23)27-25(22)20-8-7-11-24(14-20)30-3/h4-15,18H,16-17H2,1-3H3
• InChIKey: FEONPNUTQRISNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.264039
• LogD (pH = 7.4): 4.04168
• Log P: 4.8960876
• 摩尔折射率: 121.6867 cm^3
• 极化性: 48.49226 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6