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

• ChemBase编号: 607375
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O2S/c1-2-13-18-19-14(23-13)8-16-12(21)9-20-15(22)11-6-4-3-5-10(11)7-17-20/h3-7H,2,8-9H2,1H3,(H,16,21)
• InChIKey: NYRITIWQQRPETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5045661
• LogD (pH = 7.4): 0.5045625
• Log P: 0.504568
• 摩尔折射率: 88.2161 cm^3
• 极化性: 31.924099 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: 0.27
• LOG S: -3.14
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5