3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 777246
• 分子式: C22H19ClFN5
• 平均质量: 407.8711632
• 单一同位素质量: 407.13130153
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C22H19ClFN5/c23-20-4-2-1-3-19(20)22-16(13-28-10-9-21-15(12-28)11-25-26-21)14-29(27-22)18-7-5-17(24)6-8-18/h1-8,11,14H,9-10,12-13H2,(H,25,26)
• InChIKey: LZZJFHWISHPJBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0046868
• LogD (pH = 7.4): 4.588534
• Log P: 4.8786526
• 摩尔折射率: 113.7796 cm^3
• 极化性: 44.358246 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.52
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4