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

• ChemBase编号: 425710
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c12c(n[nH]c1CCN(C2)C(CCSC)C)c1cc(OC)ccc1
• Canonical SMILES: CSCCC(N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H25N3OS/c1-13(8-10-23-3)21-9-7-17-16(12-21)18(20-19-17)14-5-4-6-15(11-14)22-2/h4-6,11,13H,7-10,12H2,1-3H3,(H,19,20)
• InChIKey: FASAVZRBCRMXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60251015
• LogD (pH = 7.4): 2.376762
• Log P: 3.2502306
• 摩尔折射率: 99.0691 cm^3
• 极化性: 39.14281 Å^3
• 极化表面积: 41.15 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: 3.66
• LOG S: -3.95
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4