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

• ChemBase编号: 703114
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(noc1CCN(C2)Cc1[nH]nc(c1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O3/c1-11-6-13(20-19-11)8-22-5-4-15-14(9-22)18(21-25-15)12-2-3-16-17(7-12)24-10-23-16/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: OZDVYDFIVJLORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5069677
• LogD (pH = 7.4): 1.6650134
• Log P: 1.7467138
• 摩尔折射率: 92.6403 cm^3
• 极化性: 35.97013 Å^3
• 极化表面积: 76.41 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.79
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 3