3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)propan-1-ol

• ChemBase编号: 645687
• 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(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cccs1
• InChI: InChI=1S/C18H20FN3OS/c19-16-6-4-14(5-7-16)18-15(11-20-21-18)12-22(8-2-9-23)13-17-3-1-10-24-17/h1,3-7,10-11,23H,2,8-9,12-13H2,(H,20,21)
• InChIKey: XOHJIUFPBCEAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)propan-1-ol
• IUPAC传统名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)propan-1-ol
• 别名: 3-[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-thienylmethyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.4854965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46102002
• LogD (pH = 7.4): 2.196159
• Log P: 3.4018164
• 摩尔折射率: 95.9289 cm^3
• 极化性: 37.323063 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.47
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8