N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 820801
• 分子式: C15H13FN4OS
• 平均质量: 316.3533232
• 单一同位素质量: 316.07941028
• SMILES: c1(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)F)c(ncs1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1scnc1C
• InChI: InChI=1S/C15H13FN4OS/c1-9-14(22-8-18-9)15(21)17-6-11-7-19-20-13(11)10-2-4-12(16)5-3-10/h2-5,7-8H,6H2,1H3,(H,17,21)(H,19,20)
• InChIKey: HJRQRFALRYWSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1744628
• LogD (pH = 7.4): 2.174597
• Log P: 2.1745992
• 摩尔折射率: 82.8977 cm^3
• 极化性: 31.584076 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4