3-fluoro-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 702485
• 分子式: C20H25FN4OS
• 平均质量: 388.5021032
• 单一同位素质量: 388.17331066
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H25FN4OS/c21-16-3-1-2-15(14-16)20(26)23-19-4-9-22-25(19)18-5-10-24(11-6-18)17-7-12-27-13-8-17/h1-4,9,14,17-18H,5-8,10-13H2,(H,23,26)
• InChIKey: SERJWNPWWOOBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.071327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8042271
• LogD (pH = 7.4): 0.39975938
• Log P: 2.60445
• 摩尔折射率: 119.8688 cm^3
• 极化性: 40.87758 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4