3-methyl-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentane-1,2-dione

• ChemBase编号: 540051
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)C(CC)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H20F3N3O2/c1-3-11(2)17(26)18(27)25-9-8-15-14(10-25)16(24-23-15)12-4-6-13(7-5-12)19(20,21)22/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)
• InChIKey: KNUKZROQIDDGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentane-1,2-dione
• IUPAC传统名: 3-methyl-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pentane-1,2-dione
• 别名: 3-methyl-1-oxo-1-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-pentanone

理论计算性质

JChem

• Acid pKa: 14.062528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0650516
• LogD (pH = 7.4): 4.0651426
• Log P: 4.0651436
• 摩尔折射率: 95.7431 cm^3
• 极化性: 36.226646 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.89
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3