6-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 434282
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(n(nc(c1)C)CC(CN1C(=O)c2c(C1)nccc2)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H17F3N4O/c1-10(8-23-14(16(17,18)19)6-11(2)21-23)7-22-9-13-12(15(22)24)4-3-5-20-13/h3-6,10H,7-9H2,1-2H3
• InChIKey: JZAGQSWPTNONAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.985065
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5834074
• LogD (pH = 7.4): 1.584337
• Log P: 1.584349
• 摩尔折射率: 93.5222 cm^3
• 极化性: 30.085503 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.23
• LOG S: -3.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4