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

• ChemBase编号: 517543
• 分子式: C15H15F3N4O
• 平均质量: 324.3010096
• 单一同位素质量: 324.11979578
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O/c16-15(17,18)10-3-1-9(2-4-10)14-11-8-22(13(23)7-19)6-5-12(11)20-21-14/h1-4H,5-8,19H2,(H,20,21)
• InChIKey: NPXRPPIILLJXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-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-amino-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: (2-oxo-2-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 14.062653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.324055
• LogD (pH = 7.4): 0.3601648
• Log P: 1.1637034
• 摩尔折射率: 79.9544 cm^3
• 极化性: 30.320215 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.2
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2