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

• ChemBase编号: 490651
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c12c(noc2CCN(C(=O)c2cc(n[nH]2)C(C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H20N4O4/c1-11(2)14-8-15(22-21-14)20(25)24-6-5-16-13(9-24)19(23-28-16)12-3-4-17-18(7-12)27-10-26-17/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,21,22)
• InChIKey: RSPOHCILCATKLJ-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]pyridine-5-carbonyl]-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-isopropyl-2H-pyrazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.717205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3467054
• LogD (pH = 7.4): 2.3447943
• Log P: 2.3468316
• 摩尔折射率: 102.1708 cm^3
• 极化性: 39.22776 Å^3
• 极化表面积: 93.48 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: 0.89
• LOG S: -2.73
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 3