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

• ChemBase编号: 550794
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(Cc1sccc1C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3OS/c1-13-6-9-24-17(13)12-22(7-8-23)11-15-10-20-21-18(15)14-2-4-16(19)5-3-14/h2-6,9-10,23H,7-8,11-12H2,1H3,(H,20,21)
• InChIKey: BUCBBQKPFODPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3-methylthiophen-2-yl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3-methylthiophen-2-yl)methyl]amino)ethanol
• 别名: 2-{{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(3-methyl-2-thienyl)methyl]amino}ethanol

理论计算性质

JChem

• LogD (pH = 5.5): 0.9183348
• LogD (pH = 7.4): 2.6545744
• Log P: 3.855278
• 摩尔折射率: 96.1047 cm^3
• 极化性: 37.23944 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.4673605
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.35
• LOG S: -3.58
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2