4-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazolidin-2-one

• ChemBase编号: 635109
• 分子式: C17H15F3N4O3
• 平均质量: 380.3212096
• 单一同位素质量: 380.10962502
• SMILES: c12c(n[nH]c2CCN(C(=O)C2NC(=O)OC2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1OCC(N1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O3/c18-17(19,20)10-3-1-9(2-4-10)14-11-7-24(6-5-12(11)22-23-14)15(25)13-8-27-16(26)21-13/h1-4,13H,5-8H2,(H,21,26)(H,22,23)
• InChIKey: GIZHROXDDWLLTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6421803
• LogD (pH = 7.4): 1.6422532
• Log P: 1.6422725
• 摩尔折射率: 88.7981 cm^3
• 极化性: 33.80329 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.81
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2