N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 451345
• 分子式: C17H17F5N4O
• 平均质量: 388.335096
• 单一同位素质量: 388.13225228
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2[nH]nc(c2)C(F)(F)F)cc(c1)F
• InChI: InChI=1S/C17H17F5N4O/c18-11-5-10(6-12(19)7-11)9-26-3-1-13(2-4-26)23-16(27)14-8-15(25-24-14)17(20,21)22/h5-8,13H,1-4,9H2,(H,23,27)(H,24,25)
• InChIKey: HGBSKSGZNIWUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.391777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9071452
• LogD (pH = 7.4): 2.3310049
• Log P: 2.3624694
• 摩尔折射率: 89.6962 cm^3
• 极化性: 32.172817 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.37
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5