3-(4-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 556981
• 分子式: C20H15FN4OS
• 平均质量: 378.4227032
• 单一同位素质量: 378.09506034
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H15FN4OS/c21-15-8-6-13(7-9-15)17-10-18(25-24-17)19(26)22-11-16-12-23-20(27-16)14-4-2-1-3-5-14/h1-10,12H,11H2,(H,22,26)(H,24,25)
• InChIKey: SELJOGUUPYYSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.427462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9877014
• LogD (pH = 7.4): 3.9840393
• Log P: 3.9880004
• 摩尔折射率: 113.2853 cm^3
• 极化性: 40.05633 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5