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

• ChemBase编号: 675927
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H18N4O3/c26-21(27)19-14(10-22-23-19)11-25-9-8-18-17(12-25)20(24-28-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10H,8-9,11-12H2,(H,22,23)(H,26,27)
• InChIKey: YMTWMDBFDJLEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(naphthalen-1-yl)-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-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(1-naphthyl)-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: 2.813215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37848502
• LogD (pH = 7.4): 0.21080276
• Log P: 0.3788554
• 摩尔折射率: 105.7388 cm^3
• 极化性: 41.59165 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4