3-fluoro-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 429469
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4OS/c1-14(13-26-2)23-10-7-17(8-11-23)24-18(6-9-21-24)22-19(25)15-4-3-5-16(20)12-15/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: DCRNTRVRYMFNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31746772
• LogD (pH = 7.4): 1.187726
• Log P: 2.960734
• 摩尔折射率: 116.9604 cm^3
• 极化性: 39.76192 Å^3
• 极化表面积: 50.16 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: 2.54
• LOG S: -5.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5