2-[(2-hydroxyethyl)({3-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol

• ChemBase编号: 468708
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c(ncn2CCCN(CCO)CCO)c2ccccc2)cn(nc1)C
• Canonical SMILES: OCCN(CCO)CCCn1cnc(c1c1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23-15-18(14-22-23)20-19(17-6-3-2-4-7-17)21-16-25(20)9-5-8-24(10-12-26)11-13-27/h2-4,6-7,14-16,26-27H,5,8-13H2,1H3
• InChIKey: FGVUYQOTSOZETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({3-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({3-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]propyl})amino]ethanol
• 别名: 2,2'-({3-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5961523
• LogD (pH = 7.4): -0.93680805
• Log P: 0.8050143
• 摩尔折射率: 118.0599 cm^3
• 极化性: 43.21241 Å^3
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.1
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 10