4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-ethyl-1H-pyrazole

• ChemBase编号: 702859
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c(noc2CCN(C(=O)c2cn(nc2)CC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O4/c1-2-23-9-13(8-20-23)19(24)22-6-5-15-14(10-22)18(21-27-15)12-3-4-16-17(7-12)26-11-25-16/h3-4,7-9H,2,5-6,10-11H2,1H3
• InChIKey: IGOYIFYFNROXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.532409
• LogD (pH = 7.4): 1.532422
• Log P: 1.5324221
• 摩尔折射率: 108.465 cm^3
• 极化性: 37.390945 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.01
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 2