1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 463474
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3OS/c1-27-15-20(26)25-13-12-19-18(14-25)22(24-23-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3,(H,23,24)
• InChIKey: YCPJBMFXWZNRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(methylsulfanyl)ethanone
• 别名: 3-(diphenylmethyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.056066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.432851
• LogD (pH = 7.4): 3.4329822
• Log P: 3.4329839
• 摩尔折射率: 112.3199 cm^3
• 极化性: 42.67428 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.51
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4