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

• ChemBase编号: 476364
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(noc1CCN(C2)CCCn1nccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc2c1CN(CCCn1cccn1)CC2
• InChI: InChI=1S/C19H20N4O3/c1-6-20-23(8-1)9-2-7-22-10-5-16-15(12-22)19(21-26-16)14-3-4-17-18(11-14)25-13-24-17/h1,3-4,6,8,11H,2,5,7,9-10,12-13H2
• InChIKey: DDUSMCHJCHHZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyrazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[3-(1H-pyrazol-1-yl)propyl]-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): -0.7227699
• LogD (pH = 7.4): 1.0508243
• Log P: 1.956226
• 摩尔折射率: 107.7291 cm^3
• 极化性: 37.812634 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.32
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5