2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 491222
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H17N7O2/c1-12(18-21-24-25-22-18)20-16(27)11-26-19(28)15-10-6-5-9-14(15)17(23-26)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,27)(H,21,22,24,25)
• InChIKey: UYGPWNWIWZVFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-oxo-4-phenylphthalazin-2-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• 别名: 2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)-N-[1-(1H-tetrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.0462947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2377651
• LogD (pH = 7.4): -0.12681454
• Log P: 1.477326
• 摩尔折射率: 104.5633 cm^3
• 极化性: 37.841846 Å^3
• 极化表面积: 116.23 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.59
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 5