4-methyl-2-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 645066
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H16F3N3O2/c1-10-11-5-2-3-6-12(11)15(24)22(20-10)9-14(23)21-8-4-7-13(21)16(17,18)19/h2-3,5-6,13H,4,7-9H2,1H3
• InChIKey: NJBLADTWVFQBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[2-(trifluoromethyl)-1-pyrrolidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.4942045
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5977638
• LogD (pH = 7.4): 1.5977638
• Log P: 1.5977638
• 摩尔折射率: 81.2545 cm^3
• 极化性: 29.602468 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 1.06
• LOG S: -2.58
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3