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

• ChemBase编号: 699877
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c12c(n[nH]c1CCN(C2)C(CSC)C)c1cc(OC)ccc1
• Canonical SMILES: CSCC(N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C17H23N3OS/c1-12(11-22-3)20-8-7-16-15(10-20)17(19-18-16)13-5-4-6-14(9-13)21-2/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: NXPYJGAKJKARTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52154714
• LogD (pH = 7.4): 2.2904086
• Log P: 3.0343633
• 摩尔折射率: 94.3577 cm^3
• 极化性: 37.297398 Å^3
• 极化表面积: 41.15 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: 3.35
• LOG S: -3.53
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3