1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 770443
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(noc1CCN(C2)C(=O)CCCc1c[nH]nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H19ClN4O2/c20-15-6-4-14(5-7-15)19-16-12-24(9-8-17(16)26-23-19)18(25)3-1-2-13-10-21-22-11-13/h4-7,10-11H,1-3,8-9,12H2,(H,21,22)
• InChIKey: HMHATFUXUMUHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-(4-chlorophenyl)-5-[4-(1H-pyrazol-4-yl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.901908
• LogD (pH = 7.4): 2.90205
• Log P: 2.902052
• 摩尔折射率: 100.7917 cm^3
• 极化性: 38.900463 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5