5-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 707662
• 分子式: C19H16F3N3
• 平均质量: 343.3456496
• 单一同位素质量: 343.12963219
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc(cc1)F)F)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H16F3N3/c20-14-3-1-2-12(8-14)19-16-11-25(7-6-18(16)23-24-19)10-13-4-5-15(21)9-17(13)22/h1-5,8-9H,6-7,10-11H2,(H,23,24)
• InChIKey: SMZQFYQDVBSRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,4-difluorobenzyl)-3-(3-fluorophenyl)-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): 2.238786
• LogD (pH = 7.4): 3.8337152
• Log P: 4.135669
• 摩尔折射率: 91.6116 cm^3
• 极化性: 34.731415 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.51
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3