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

• ChemBase编号: 751118
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CCO
• InChI: InChI=1S/C19H22FN3O3/c1-14-5-6-18(26-14)19-15(12-22(7-9-24)8-10-25)13-23(21-19)17-4-2-3-16(20)11-17/h2-6,11,13,24-25H,7-10,12H2,1H3
• InChIKey: IAVRXQPDFGNIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6262384
• LogD (pH = 7.4): 1.1471782
• Log P: 2.0558426
• 摩尔折射率: 98.0682 cm^3
• 极化性: 38.617867 Å^3
• 极化表面积: 74.66 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -3.46
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 8