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

• ChemBase编号: 315510
• 分子式: C16H17F2N3S
• 平均质量: 321.3880864
• 单一同位素质量: 321.111125
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)C1CSCC1
• InChI: InChI=1S/C16H17F2N3S/c17-13-2-1-10(7-14(13)18)16-12-8-21(11-4-6-22-9-11)5-3-15(12)19-20-16/h1-2,7,11H,3-6,8-9H2,(H,19,20)
• InChIKey: JQTGCEZGSPNFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49391076
• LogD (pH = 7.4): 2.2507915
• Log P: 2.9052873
• 摩尔折射率: 86.5243 cm^3
• 极化性: 33.330116 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2