2-{2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 641953
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N6O2/c24-16(21-7-5-14(6-8-21)22-11-18-19-12-22)10-23-17(25)15-4-2-1-3-13(15)9-20-23/h1-4,9,11-12,14H,5-8,10H2
• InChIKey: LPJNZMXVINDATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613872
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71366704
• LogD (pH = 7.4): -0.71340865
• Log P: -0.7134053
• 摩尔折射率: 94.3631 cm^3
• 极化性: 33.942528 Å^3
• 极化表面积: 83.69 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: 0
• Log P: -0.33
• LOG S: -2.7
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3