5-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 549605
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c1-16-23(30-15-25-16)24(29)28-13-12-20-19(14-28)22(27-26-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,15,21H,12-14H2,1H3,(H,26,27)
• InChIKey: VWJQUSZBLZQNGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6667135
• LogD (pH = 7.4): 2.6668446
• Log P: 2.6668465
• 摩尔折射率: 115.6886 cm^3
• 极化性: 43.047516 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.73
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4