2-fluoro-N-(1-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 594413
• 分子式: C21H20FN5O3S
• 平均质量: 441.4786032
• 单一同位素质量: 441.12708875
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C21H20FN5O3S/c22-17-5-2-1-4-16(17)20(29)24-15-12-23-27(13-15)14-19(28)25-7-9-26(10-8-25)21(30)18-6-3-11-31-18/h1-6,11-13H,7-10,14H2,(H,24,29)
• InChIKey: SCGLRSPGUANGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(1-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2-fluoro-N-(1-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}pyrazol-4-yl)benzamide
• 别名: 2-fluoro-N-(1-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.051791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5951382
• LogD (pH = 7.4): 1.595154
• Log P: 1.5951551
• 摩尔折射率: 126.2932 cm^3
• 极化性: 42.17799 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.53
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5