2-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 339288
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(CC(F)(F)F)C
• Canonical SMILES: CC(CC(F)(F)F)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C14H16F3N3O2/c1-9(8-14(15,16)17)18-6-7-20-13(22)11-5-3-2-4-10(11)12(21)19-20/h2-5,9,18H,6-8H2,1H3,(H,19,21)
• InChIKey: DLSQABSZNODKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(3,3,3-trifluoro-1-methylpropyl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.778659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5167487
• LogD (pH = 7.4): 0.20354028
• Log P: 1.311681
• 摩尔折射率: 74.5566 cm^3
• 极化性: 27.254118 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.36
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5