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

• ChemBase编号: 593620
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(noc1CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C21H24N4O3/c1-21(2,3)19-9-14(22-23-19)10-25-7-6-16-15(11-25)20(24-28-16)13-4-5-17-18(8-13)27-12-26-17/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,22,23)
• InChIKey: DNKSZJUBKGNVAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3955345
• LogD (pH = 7.4): 3.2100878
• Log P: 3.2418716
• 摩尔折射率: 106.1925 cm^3
• 极化性: 41.49098 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.19
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4