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

• ChemBase编号: 371841
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(N1CCCC1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)CCC(N1CCCC1)C
• InChI: InChI=1S/C21H26F2N4O/c1-14(26-9-2-3-10-26)4-7-20(28)27-11-8-19-16(13-27)21(25-24-19)15-5-6-17(22)18(23)12-15/h5-6,12,14H,2-4,7-11,13H2,1H3,(H,24,25)
• InChIKey: HUBUDTZDQZQIPB-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]-4-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)pentan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(4-pyrrolidin-1-ylpentanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7020044
• LogD (pH = 7.4): 0.36951756
• Log P: 2.7349336
• 摩尔折射率: 105.897 cm^3
• 极化性: 40.769054 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5