1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one

• ChemBase编号: 431550
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC=C)c1cc(c(cc1)F)F
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2N3O/c1-2-3-4-16(23)22-8-7-15-12(10-22)17(21-20-15)11-5-6-13(18)14(19)9-11/h2,5-6,9H,1,3-4,7-8,10H2,(H,20,21)
• InChIKey: WQIVXFJCIINDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-4-en-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(4-pentenoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0383005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7809885
• LogD (pH = 7.4): 2.7810726
• Log P: 2.7810738
• 摩尔折射率: 84.9268 cm^3
• 极化性: 32.371155 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4