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

• ChemBase编号: 626428
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: c12c(noc1CCN(C2)Cc1c(c(n[nH]1)C)Cl)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H16ClFN4O/c1-10-16(18)14(21-20-10)9-23-6-5-15-13(8-23)17(22-24-15)11-3-2-4-12(19)7-11/h2-4,7H,5-6,8-9H2,1H3,(H,20,21)
• InChIKey: CQDABCCORSBRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2463162
• LogD (pH = 7.4): 2.8530254
• Log P: 2.8702269
• 摩尔折射率: 91.8946 cm^3
• 极化性: 35.08607 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.85
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3