3-fluoro-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 395809
• 分子式: C20H20FN5O2S
• 平均质量: 413.4685032
• 单一同位素质量: 413.13217413
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H20FN5O2S/c1-13-23-17(12-29-13)20(28)25-9-6-16(7-10-25)26-18(5-8-22-26)24-19(27)14-3-2-4-15(21)11-14/h2-5,8,11-12,16H,6-7,9-10H2,1H3,(H,24,27)
• InChIKey: UAFWEDBROGDBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-(1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.000493
• LogD (pH = 7.4): 2.0005646
• Log P: 2.0005665
• 摩尔折射率: 119.6345 cm^3
• 极化性: 39.976173 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -6.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4