2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 435183
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-10-12-5-3-4-6-13(12)15(24)22(21-10)9-14(23)17-7-8-25-16-18-11(2)19-20-16/h3-6H,7-9H2,1-2H3,(H,17,23)(H,18,19,20)
• InChIKey: MUMGGMARNNVCRH-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-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.357574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1342942
• LogD (pH = 7.4): 1.090813
• Log P: 1.1348941
• 摩尔折射率: 97.7068 cm^3
• 极化性: 35.815414 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.12
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6