6-hydroxy-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 551620
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: c1(NC(=O)N2CC(O)COCC2)n(ncc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccnn1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3/c18-17(19,20)14-4-2-1-3-12(14)9-24-15(5-6-21-24)22-16(26)23-7-8-27-11-13(25)10-23/h1-6,13,25H,7-11H2,(H,22,26)
• InChIKey: FXGCTMUGDZDISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(2-{[2-(trifluoromethyl)phenyl]methyl}pyrazol-3-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.136468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5953398
• LogD (pH = 7.4): 1.5953985
• Log P: 1.5954001
• 摩尔折射率: 103.1711 cm^3
• 极化性: 33.724483 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.45
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4