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

• ChemBase编号: 596891
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(noc2CCN(C(=O)Cn2nc(cc2C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-9-13(2)24(21-12)11-18(25)23-8-7-17-16(10-23)19(22-26-17)14-3-5-15(20)6-4-14/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: BGXXECKHKKMQSJ-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]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 3-(4-chlorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3052397
• LogD (pH = 7.4): 2.3077254
• Log P: 2.3077571
• 摩尔折射率: 111.3239 cm^3
• 极化性: 38.744453 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.5
• LOG S: -5.06
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3