2-{2-oxo-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 351598
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)Cn2c(=O)c3c(cn2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N6O3/c23-13(21-7-3-6-12(21)14-18-16(25)20-19-14)9-22-15(24)11-5-2-1-4-10(11)8-17-22/h1-2,4-5,8,12H,3,6-7,9H2,(H2,18,19,20,25)
• InChIKey: SIMYQUVNCFIDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-pyrrolidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 8.376302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.090648554
• LogD (pH = 7.4): 0.05101557
• Log P: 0.09118218
• 摩尔折射率: 88.6672 cm^3
• 极化性: 32.66388 Å^3
• 极化表面积: 106.47 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.86
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 3