4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole

• ChemBase编号: 620968
• 分子式: C18H18N4O2S2
• 平均质量: 386.49112
• 单一同位素质量: 386.08711784
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(sc2)SC)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C18H18N4O2S2/c1-24-15-6-4-3-5-11(15)16-12-9-22(8-7-13(12)20-21-16)17(23)14-10-26-18(19-14)25-2/h3-6,10H,7-9H2,1-2H3,(H,20,21)
• InChIKey: YMYVMTGBPBMOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• IUPAC传统名: 4-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• 别名: 3-(2-methoxyphenyl)-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.779581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2635531
• LogD (pH = 7.4): 3.2635975
• Log P: 3.2635982
• 摩尔折射率: 104.8233 cm^3
• 极化性: 40.535122 Å^3
• 极化表面积: 71.11 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: 2.62
• LOG S: -4.25
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4