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

• ChemBase编号: 665300
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(SC)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H21N3O2S/c1-26-16-5-3-4-15(12-16)20-18-13-24(11-10-19(18)22-23-20)21(25)14-6-8-17(27-2)9-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: JBHYQCKFQVBYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-[4-(methylsulfanyl)benzoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-[4-(methylthio)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.534623
• LogD (pH = 7.4): 3.534704
• Log P: 3.5347052
• 摩尔折射率: 110.5136 cm^3
• 极化性: 42.7121 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4