N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 317135
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: N1=C(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(24-11-18-12)10-21(9-13-5-3-2-4-6-13)17(23)14-7-8-16(22)20-19-14/h2-6,11H,7-10H2,1H3,(H,20,22)
• InChIKey: ZIZCYEUNPTXVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5490147
• LogD (pH = 7.4): 1.5492277
• Log P: 1.5492526
• 摩尔折射率: 91.5871 cm^3
• 极化性: 34.795174 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.9
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5