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

• ChemBase编号: 495244
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)CSC)C1)c1cc(F)ccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H18FN3O2S/c1-26-11-14-5-6-17(25-14)19(24)23-8-7-16-15(10-23)18(22-21-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: MBVOEPSTHFDIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-fluorophenyl)-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: 14.00793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9021513
• LogD (pH = 7.4): 2.902229
• Log P: 2.9022303
• 摩尔折射率: 101.4258 cm^3
• 极化性: 38.578022 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: 3.12
• LOG S: -5.31
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3