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

• ChemBase编号: 338586
• 分子式: C16H14F5N3O
• 平均质量: 359.293876
• 单一同位素质量: 359.10570318
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(F)(F)F)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)CCC(F)(F)F
• InChI: InChI=1S/C16H14F5N3O/c17-11-2-1-9(7-12(11)18)15-10-8-24(6-4-13(10)22-23-15)14(25)3-5-16(19,20)21/h1-2,7H,3-6,8H2,(H,22,23)
• InChIKey: UQMXBSKYAVIGPT-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]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(4,4,4-trifluorobutanoyl)-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): 2.8305693
• LogD (pH = 7.4): 2.8306534
• Log P: 2.8306546
• 摩尔折射率: 81.065 cm^3
• 极化性: 30.244696 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: 1.35
• LOG S: -5.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3