3-(4-fluorophenyl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 528033
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O2S/c19-14-5-3-13(4-6-14)16-9-17(22-21-16)18(24)20-10-12(11-23)8-15-2-1-7-25-15/h1-7,9,12,23H,8,10-11H2,(H,20,24)(H,21,22)
• InChIKey: IDPSQCPRKSUWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[3-hydroxy-2-(2-thienylmethyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.433033
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7878897
• LogD (pH = 7.4): 2.784052
• Log P: 2.7879603
• 摩尔折射率: 95.8926 cm^3
• 极化性: 36.826508 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.18
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7