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

• ChemBase编号: 642628
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncoc2C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H18N4O3/c1-11-16(19-10-25-11)18(23)22-7-6-15-14(9-22)17(21-20-15)12-4-3-5-13(8-12)24-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,20,21)
• InChIKey: VIHJEOHSTMWVBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4337089
• LogD (pH = 7.4): 1.4337898
• Log P: 1.4337909
• 摩尔折射率: 93.2418 cm^3
• 极化性: 35.58009 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3