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

• ChemBase编号: 434666
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O2S/c1-27-12-8-18(25)23-10-6-16(7-11-23)24-17(5-9-21-24)22-19(26)14-3-2-4-15(20)13-14/h2-5,9,13,16H,6-8,10-12H2,1H3,(H,22,26)
• InChIKey: JGPLQWGEYSSGJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.036757
• LogD (pH = 7.4): 2.0368257
• Log P: 2.0368273
• 摩尔折射率: 116.7681 cm^3
• 极化性: 39.56346 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5