2-[(2-hydroxyethyl)({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 592092
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCO
• InChI: InChI=1S/C21H25N3O3/c1-23-15-18(16-24(11-13-25)12-14-26)21(22-23)17-7-9-20(10-8-17)27-19-5-3-2-4-6-19/h2-10,15,25-26H,11-14,16H2,1H3
• InChIKey: LXAQHTZIONJJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.257257
• LogD (pH = 7.4): 1.5118961
• Log P: 2.4956615
• 摩尔折射率: 117.0937 cm^3
• 极化性: 42.153408 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.56
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 9