3-cyclobutyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 462284
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)CSC)C1)C1CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C17H21N3O2S/c1-23-10-12-5-6-15(22-12)17(21)20-8-7-14-13(9-20)16(19-18-14)11-3-2-4-11/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)
• InChIKey: IPBCASGYMXXLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-{5-[(methylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.081756
• LogD (pH = 7.4): 2.0821822
• Log P: 2.0821877
• 摩尔折射率: 93.0369 cm^3
• 极化性: 34.54566 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.42
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4