propan-2-yl 2-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}-5-methylthiophene-3-carboxylate

• ChemBase编号: 789445
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c(C(=O)OC(C)C)cc(s1)C)NC(=O)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)Nc1sc(cc1C(=O)OC(C)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-10(2)25-17(24)13-6-11(3)26-16(13)19-14(22)9-21-15(23)7-12(8-18-21)20(4)5/h6-8,10H,9H2,1-5H3,(H,19,22)
• InChIKey: MXRAIZWQODPMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}-5-methylthiophene-3-carboxylate
• IUPAC传统名: isopropyl 2-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamido}-5-methylthiophene-3-carboxylate
• 别名: isopropyl 2-({[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]acetyl}amino)-5-methylthiophene-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.99953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5337572
• LogD (pH = 7.4): 2.5327325
• Log P: 2.5337703
• 摩尔折射率: 101.4284 cm^3
• 极化性: 37.018578 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7