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

• ChemBase编号: 688939
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cocc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cocc1
• InChI: InChI=1S/C17H16FN3O/c18-14-3-1-2-13(8-14)17-15-10-21(6-4-16(15)19-20-17)9-12-5-7-22-11-12/h1-3,5,7-8,11H,4,6,9-10H2,(H,19,20)
• InChIKey: QUNWNECVAGAASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-(furan-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-(3-furylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.334186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9882511
• LogD (pH = 7.4): 2.630151
• Log P: 2.990511
• 摩尔折射率: 83.6922 cm^3
• 极化性: 32.26721 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.23
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3