4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethyl-1H-pyrazole

• ChemBase编号: 525582
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cn(nc2)CC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O/c1-2-25-9-12(8-21-25)18(26)24-6-5-16-13(10-24)17(23-22-16)11-3-4-14(19)15(20)7-11/h3-4,7-9H,2,5-6,10H2,1H3,(H,22,23)
• InChIKey: VHEPOPAONRPAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethyl-1H-pyrazole
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethylpyrazole
• 别名: 3-(3,4-difluorophenyl)-5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1341329
• LogD (pH = 7.4): 2.1342297
• Log P: 2.134231
• 摩尔折射率: 105.3763 cm^3
• 极化性: 35.088455 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2