2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase编号: 486313
• 分子式: C18H16N4O5
• 平均质量: 368.34344
• 单一同位素质量: 368.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O5/c23-18(22-4-3-13-11(7-22)6-19-21-13)14-8-25-17(20-14)9-24-12-1-2-15-16(5-12)27-10-26-15/h1-2,5-6,8H,3-4,7,9-10H2,(H,19,21)
• InChIKey: FLTNTWLXMVTYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9604965
• LogD (pH = 7.4): 0.96054983
• Log P: 0.9605508
• 摩尔折射率: 92.4687 cm^3
• 极化性: 35.054523 Å^3
• 极化表面积: 102.71 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: 7
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.74
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 4