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

• ChemBase编号: 335839
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCc1cn(nc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-27-16-18(14-25-27)11-12-24-15-20-17-28(21-8-4-3-5-9-21)26-23(20)19-7-6-10-22(13-19)29-2/h3-10,13-14,16-17,24H,11-12,15H2,1-2H3
• InChIKey: RADUATMDFKVSLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7568016
• LogD (pH = 7.4): 1.830017
• Log P: 3.933812
• 摩尔折射率: 127.1661 cm^3
• 极化性: 46.070744 Å^3
• 极化表面积: 56.9 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: 3.33
• LOG S: -5.54
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7