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

• ChemBase编号: 483497
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCn1cncc1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCn1cncc1)C)c1ccccc1
• InChI: InChI=1S/C23H25N5O/c1-26(13-14-27-12-11-24-18-27)16-20-17-28(21-8-4-3-5-9-21)25-23(20)19-7-6-10-22(15-19)29-2/h3-12,15,17-18H,13-14,16H2,1-2H3
• InChIKey: HETZMOBUANJOED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6790421
• LogD (pH = 7.4): 2.6054568
• Log P: 3.7827923
• 摩尔折射率: 116.1303 cm^3
• 极化性: 46.158825 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 3.82
• LOG S: -4.12
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7