2-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 848391
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C18H17FN4/c19-16-7-2-1-6-14(16)18-15-12-23(10-8-17(15)21-22-18)11-13-5-3-4-9-20-13/h1-7,9H,8,10-12H2,(H,21,22)
• InChIKey: CNIAWBDQJFUCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.108214
• LogD (pH = 7.4): 2.5380712
• Log P: 2.7140648
• 摩尔折射率: 88.4997 cm^3
• 极化性: 34.519623 Å^3
• 极化表面积: 44.81 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: 2.69
• LOG S: -3.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3