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

• ChemBase编号: 738452
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-24-9-14(23)22-7-6-13-12(8-22)15(21-20-13)10-2-4-11(5-3-10)16(17,18)19/h2-5H,6-9H2,1H3,(H,20,21)
• InChIKey: IVMILCNPVCLFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9136198
• LogD (pH = 7.4): 1.9137105
• Log P: 1.9137117
• 摩尔折射率: 83.0481 cm^3
• 极化性: 31.363749 Å^3
• 极化表面积: 58.22 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: 1.89
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2