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

• ChemBase编号: 479406
• 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)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)c1n[nH]c2c1CN(CC2)C1CSCC1
• InChI: InChI=1S/C17H17F2N3O2S/c18-17(19)23-14-3-1-2-11(16(14)24-17)15-12-8-22(10-5-7-25-9-10)6-4-13(12)20-21-15/h1-3,10H,4-9H2,(H,20,21)
• InChIKey: XGPJTLMEOXUGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoro-2H-1,3-benzodioxol-4-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-4-yl)-5-(thiolan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,2-difluoro-1,3-benzodioxol-4-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: 14.0905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2967618
• LogD (pH = 7.4): 3.0410259
• Log P: 3.6358614
• 摩尔折射率: 89.9283 cm^3
• 极化性: 35.933983 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