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

• ChemBase编号: 609686
• 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)C)CC(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O2/c1-13-15-9-5-6-10-16(15)19(28)25(22-13)12-18(27)20-11-17-21-23-24-26(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,20,27)
• InChIKey: KTWUTUPHGXDCQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.516768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7884908
• LogD (pH = 7.4): 0.7884879
• Log P: 0.78849083
• 摩尔折射率: 104.571 cm^3
• 极化性: 38.508076 Å^3
• 极化表面积: 105.37 Å^2