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

• ChemBase编号: 769482
• 分子式: C15H14F2N6
• 平均质量: 316.3086664
• 单一同位素质量: 316.12480092
• SMILES: c1(c2n(ncn2)c2cc(c(cc2)F)F)c2c([nH]n1)CCN(C2)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1ncnn1c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N6/c1-22-5-4-13-10(7-22)14(21-20-13)15-18-8-19-23(15)9-2-3-11(16)12(17)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
• InChIKey: BSXOOVHDXMUGSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0507137
• LogD (pH = 7.4): 0.6197076
• Log P: 2.0453382
• 摩尔折射率: 94.2838 cm^3
• 极化性: 31.052734 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2