1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methylpentane-1,2-dione

• ChemBase编号: 711543
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)C(CC)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H19F2N3O2/c1-3-10(2)17(24)18(25)23-7-6-15-12(9-23)16(22-21-15)11-4-5-13(19)14(20)8-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,21,22)
• InChIKey: GROYWRAWBJDFDD-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]-3-methylpentane-1,2-dione
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methylpentane-1,2-dione
• 别名: 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 14.038168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4726138
• LogD (pH = 7.4): 3.472698
• Log P: 3.4726992
• 摩尔折射率: 90.2022 cm^3
• 极化性: 34.563404 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.26
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4