5-[2-(methylsulfanyl)benzoyl]-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 541733
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(SC)cccc2)C1)COc1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C21H21N3O2S/c1-27-20-10-6-5-9-16(20)21(25)24-12-11-18-17(13-24)19(23-22-18)14-26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,23)
• InChIKey: AUNPMEWOLPOZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)benzoyl]-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[2-(methylsulfanyl)benzoyl]-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[2-(methylthio)benzoyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3075578
• LogD (pH = 7.4): 3.3075678
• Log P: 3.3075745
• 摩尔折射率: 109.8398 cm^3
• 极化性: 41.349262 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.78
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5