N-ethyl-3-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 610891
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)CCSc1ccccc1
• InChI: InChI=1S/C20H20FN3OS/c1-2-24(12-13-26-17-6-4-3-5-7-17)20(25)19-14-18(22-23-19)15-8-10-16(21)11-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,23)
• InChIKey: FGPWPPBTGPVOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(4-fluorophenyl)-N-[2-(phenylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.403421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1981883
• LogD (pH = 7.4): 4.194079
• Log P: 4.1982617
• 摩尔折射率: 105.275 cm^3
• 极化性: 40.576763 Å^3

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.62