4-chloro-3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 443855
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c12c(noc2CCN(C(=O)c2c(c[nH]n2)Cl)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C17H15ClN4O3/c1-24-11-4-2-3-10(7-11)15-12-9-22(6-5-14(12)25-21-15)17(23)16-13(18)8-19-20-16/h2-4,7-8H,5-6,9H2,1H3,(H,19,20)
• InChIKey: DXYJTMXVJAOGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 4-chloro-3-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• 别名: 5-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.092979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2609167
• LogD (pH = 7.4): 2.260055
• Log P: 2.2609284
• 摩尔折射率: 93.6295 cm^3
• 极化性: 35.770622 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.59
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3