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

• ChemBase编号: 858755
• 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)Cc1cnccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C18H17FN4/c19-15-5-1-4-14(9-15)18-16-12-23(8-6-17(16)21-22-18)11-13-3-2-7-20-10-13/h1-5,7,9-10H,6,8,11-12H2,(H,21,22)
• InChIKey: BEADIJDQVIQCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(3-fluorophenyl)-5-(pyridin-3-ylmethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52588433
• LogD (pH = 7.4): 2.210477
• Log P: 2.6325932
• 摩尔折射率: 89.0219 cm^3
• 极化性: 34.5127 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: 2.04
• LOG S: -0.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3