5-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 736072
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c12c(noc2CCN(C(=O)c2cc(=O)[nH][nH]2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H13ClN4O3/c17-10-3-1-9(2-4-10)15-11-8-21(6-5-13(11)24-20-15)16(23)12-7-14(22)19-18-12/h1-4,7H,5-6,8H2,(H2,18,19,22)
• InChIKey: BDUACYPUIUKMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.919661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32565704
• LogD (pH = 7.4): -0.28397095
• Log P: 0.9185336
• 摩尔折射率: 99.4836 cm^3
• 极化性: 33.922707 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2