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

• ChemBase编号: 830881
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSCCC)c1c(OC)cccc1
• Canonical SMILES: CCCSCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O2S/c1-3-10-24-12-17(22)21-9-8-15-14(11-21)18(20-19-15)13-6-4-5-7-16(13)23-2/h4-7H,3,8-12H2,1-2H3,(H,19,20)
• InChIKey: GEBQTGWXTKMBGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4413955
• LogD (pH = 7.4): 2.4414399
• Log P: 2.4414406
• 摩尔折射率: 98.8862 cm^3
• 极化性: 38.879456 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6