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

• ChemBase编号: 760700
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nnc(s1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-12-5-3-4-6-13(12)16(23)21(20-10)9-14(22)17-8-7-15-19-18-11(2)24-15/h3-6H,7-9H2,1-2H3,(H,17,22)
• InChIKey: DZGQBQSFKWLFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11381293
• LogD (pH = 7.4): -0.113810025
• Log P: -0.11380995
• 摩尔折射率: 92.1074 cm^3
• 极化性: 33.75099 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.56
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5