3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 547892
• 分子式: C17H17F2N3O2S
• 平均质量: 365.3975864
• 单一同位素质量: 365.10095424
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSC1)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)cc(cc2)c1n[nH]c2c1CN(CC2)C1CSCC1
• InChI: InChI=1S/C17H17F2N3O2S/c18-17(19)23-14-2-1-10(7-15(14)24-17)16-12-8-22(11-4-6-25-9-11)5-3-13(12)20-21-16/h1-2,7,11H,3-6,8-9H2,(H,20,21)
• InChIKey: NSHOTSXPGZJIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(thiolan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.377816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2154053
• LogD (pH = 7.4): 2.9736323
• Log P: 3.6358614
• 摩尔折射率: 89.9283 cm^3
• 极化性: 35.926323 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.46
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 2