2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(2-methylbutan-2-yl)acetamide

• ChemBase编号: 704275
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC(CC)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CCC(NC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C19H24F2N4O/c1-4-19(2,3)22-17(26)11-25-8-7-16-13(10-25)18(24-23-16)12-5-6-14(20)15(21)9-12/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: NXGIPGFTIXQHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(2-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(2-methylbutan-2-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-(1,1-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.028413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5436903
• LogD (pH = 7.4): 2.6656337
• Log P: 2.7396932
• 摩尔折射率: 97.9157 cm^3
• 极化性: 37.740734 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5