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

• ChemBase编号: 749088
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c12c(n[nH]c2CCN(C(=O)C(NC(=O)C)CO)C1)c1cc(c(cc1)F)F
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)NC(=O)C
• InChI: InChI=1S/C17H18F2N4O3/c1-9(25)20-15(8-24)17(26)23-5-4-14-11(7-23)16(22-21-14)10-2-3-12(18)13(19)6-10/h2-3,6,15,24H,4-5,7-8H2,1H3,(H,20,25)(H,21,22)
• InChIKey: GIRJSHLHPYYITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• 别名: N-[2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-(hydroxymethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.583076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08812602
• LogD (pH = 7.4): -0.08806665
• Log P: -0.08804033
• 摩尔折射率: 89.8949 cm^3
• 极化性: 34.56307 Å^3
• 极化表面积: 98.32 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4