3-methyl-N-[3-(methylsulfanyl)propyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 487889
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H17N3O2S/c1-17-14(19)11-7-4-3-6-10(11)12(16-17)13(18)15-8-5-9-20-2/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,18)
• InChIKey: NJOJAVPWZCAALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(methylsulfanyl)propyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-[3-(methylsulfanyl)propyl]-4-oxophthalazine-1-carboxamide
• 别名: 3-methyl-N-[3-(methylthio)propyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.443274
• LogD (pH = 7.4): 1.443274
• Log P: 1.4432741
• 摩尔折射率: 81.2441 cm^3
• 极化性: 30.315107 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.46
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4