1-[3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(dimethylamino)butan-1-one

• ChemBase编号: 456700
• 分子式: C19H22F2N4O3
• 平均质量: 392.3997864
• 单一同位素质量: 392.16599702
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCN(C)C)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: CN(CCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OC(O2)(F)F)C
• InChI: InChI=1S/C19H22F2N4O3/c1-24(2)8-3-4-17(26)25-9-7-14-13(11-25)18(23-22-14)12-5-6-15-16(10-12)28-19(20,21)27-15/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,22,23)
• InChIKey: KWIGJCQBOULISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(dimethylamino)butan-1-one
• IUPAC传统名: 1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(dimethylamino)butan-1-one
• 别名: 4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutan-1-amine

理论计算性质

JChem

• Acid pKa: 14.051649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7701842
• LogD (pH = 7.4): 0.41542134
• Log P: 2.643135
• 摩尔折射率: 97.3412 cm^3
• 极化性: 38.587242 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.81
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5