2-fluoro-N-{1-[({[1-(piperidin-1-yl)cyclohexyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 718144
• 分子式: C24H32FN5O2
• 平均质量: 441.5415832
• 单一同位素质量: 441.25400351
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCC1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C24H32FN5O2/c25-21-10-4-3-9-20(21)23(32)28-19-15-27-30(16-19)17-22(31)26-18-24(11-5-1-6-12-24)29-13-7-2-8-14-29/h3-4,9-10,15-16H,1-2,5-8,11-14,17-18H2,(H,26,31)(H,28,32)
• InChIKey: UOLPIPUGTFEHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{1-[({[1-(piperidin-1-yl)cyclohexyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: 2-fluoro-N-{1-[({[1-(piperidin-1-yl)cyclohexyl]methyl}carbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: 2-fluoro-N-{1-[2-oxo-2-({[1-(1-piperidinyl)cyclohexyl]methyl}amino)ethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.035965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2709392
• LogD (pH = 7.4): 0.98792195
• Log P: 3.1224592
• 摩尔折射率: 134.5797 cm^3
• 极化性: 46.482468 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.78
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7