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

• ChemBase编号: 543278
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O3/c28-23(29)22-18(12-24-25-22)13-27-11-10-20-19(14-27)21(26-30-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,24,25)(H,28,29)
• InChIKey: CMXFFCZLPVLEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-phenylphenyl)-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-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(3-biphenyl-4-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: 2.8129568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.039482
• LogD (pH = 7.4): 0.8001708
• Log P: 1.0411274
• 摩尔折射率: 114.4248 cm^3
• 极化性: 45.037064 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: 2.19
• LOG S: -3.99
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5