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

• ChemBase编号: 551142
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(Cc1cnccc1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-27(16-19-8-7-13-25-15-19)17-21-18-28(22-10-4-3-5-11-22)26-24(21)20-9-6-12-23(14-20)29-2/h3-15,18H,16-17H2,1-2H3
• InChIKey: DXAGOWNSRCYFEW-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)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9660556
• LogD (pH = 7.4): 3.7238643
• Log P: 4.382666
• 摩尔折射率: 116.6455 cm^3
• 极化性: 46.72609 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: 4.09
• LOG S: -3.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6