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

• ChemBase编号: 532471
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(CC)C)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N4O/c1-4-10(2)17(26)25-8-7-14-13(9-25)16(24-23-14)12-5-6-15(18(19,20)21)22-11(12)3/h5-6,10H,4,7-9H2,1-3H3,(H,23,24)
• InChIKey: CGUSHQSSUDQABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 2-methyl-1-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
• 别名: 5-(2-methylbutanoyl)-3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.990484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0753875
• LogD (pH = 7.4): 3.075471
• Log P: 3.075472
• 摩尔折射率: 92.4597 cm^3
• 极化性: 35.18077 Å^3
• 极化表面积: 61.88 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: 1.88
• LOG S: -3.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3