2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 615739
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)N1CCCC1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C)N1CCCC1
• InChI: InChI=1S/C19H22F2N4O/c1-12(19(26)24-7-2-3-8-24)25-9-6-17-14(11-25)18(23-22-17)13-4-5-15(20)16(21)10-13/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,22,23)
• InChIKey: NPOFAOREMJPKCV-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]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.364299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7579933
• LogD (pH = 7.4): 2.1857646
• Log P: 2.3614488
• 摩尔折射率: 96.5177 cm^3
• 极化性: 37.020866 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3