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

• ChemBase编号: 688818
• 分子式: C21H18F2N6
• 平均质量: 392.4046264
• 单一同位素质量: 392.15610105
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(n2ncnc2)cc1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C21H18F2N6/c22-18-3-1-2-16(20(18)23)21-17-11-28(9-8-19(17)26-27-21)10-14-4-6-15(7-5-14)29-13-24-12-25-29/h1-7,12-13H,8-11H2,(H,26,27)
• InChIKey: WDOVFVVGQLOLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.130584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3355867
• LogD (pH = 7.4): 2.9990182
• Log P: 3.3922663
• 摩尔折射率: 108.931 cm^3
• 极化性: 41.256332 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.32
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4