4-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 514289
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-25(6-5-14(13)28-24-15)8-11-7-22-23-16(11)17(26)27/h1-4,7H,5-6,8-9H2,(H,22,23)(H,26,27)
• InChIKey: WFJCPBVTNYWSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8140938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27108043
• LogD (pH = 7.4): 0.0134780165
• Log P: 0.2731086
• 摩尔折射率: 95.2623 cm^3
• 极化性: 35.237232 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.35
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4