N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 730689
• 分子式: C19H15FN4OS
• 平均质量: 366.4120032
• 单一同位素质量: 366.09506034
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1cc2scnc2cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C19H15FN4OS/c1-24(19(25)13-4-7-16-17(8-13)26-11-21-16)10-14-9-22-23-18(14)12-2-5-15(20)6-3-12/h2-9,11H,10H2,1H3,(H,22,23)
• InChIKey: DPSAKWYVRLKADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.496703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.615704
• LogD (pH = 7.4): 3.6158965
• Log P: 3.6158988
• 摩尔折射率: 99.2811 cm^3
• 极化性: 39.133434 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4