N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 423100
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C15H16N6O2S/c1-8-10-5-3-4-6-11(10)14(23)21(20-8)7-12(22)17-9(2)13-18-19-15(16)24-13/h3-6,9H,7H2,1-2H3,(H2,16,19)(H,17,22)
• InChIKey: HXGNCZCDBLURHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.005329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.049801517
• LogD (pH = 7.4): -0.049808707
• Log P: -0.049799126
• 摩尔折射率: 91.6349 cm^3
• 极化性: 33.156036 Å^3
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.82
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 4