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

• ChemBase编号: 393031
• 分子式: C18H16N4O5
• 平均质量: 368.34344
• 单一同位素质量: 368.11206963
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O5/c23-18(24)17-11(6-19-20-17)7-22-4-3-13-12(8-22)16(21-27-13)10-1-2-14-15(5-10)26-9-25-14/h1-2,5-6H,3-4,7-9H2,(H,19,20)(H,23,24)
• InChIKey: TWWFWCFIEQTADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(1,3-benzodioxol-5-yl)-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: 2.816068
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9815908
• LogD (pH = 7.4): -1.2721912
• Log P: -0.9787941
• 摩尔折射率: 95.0555 cm^3
• 极化性: 36.604473 Å^3
• 极化表面积: 113.71 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: 8
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 113.71 Å^2
• 可自由旋转的化学键: 4