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

• ChemBase编号: 576573
• 分子式: C17H20FN3S
• 平均质量: 317.4242032
• 单一同位素质量: 317.13619688
• SMILES: c12c(n[nH]c1CCN(C2)C1CCSCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCSCC1
• InChI: InChI=1S/C17H20FN3S/c18-13-3-1-2-12(10-13)17-15-11-21(7-4-16(15)19-20-17)14-5-8-22-9-6-14/h1-3,10,14H,4-9,11H2,(H,19,20)
• InChIKey: OXZRZWACZRTUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.334203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3889939
• LogD (pH = 7.4): 2.1624432
• Log P: 2.9784527
• 摩尔折射率: 91.0193 cm^3
• 极化性: 35.516006 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: 3.01
• LOG S: -4.39
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2