5-(ethylsulfanyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 412401
• 分子式: C18H24N4O2S2
• 平均质量: 392.53876
• 单一同位素质量: 392.13406803
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2sc(cc2)SCC)CC1)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N4O2S2/c1-3-25-17-5-4-15(26-17)18(24)19-11-13-6-8-22(9-7-13)14-10-16(23)21(2)20-12-14/h4-5,10,12-13H,3,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: SIRRYBHEPRBMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.910726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9072493
• LogD (pH = 7.4): 1.9072503
• Log P: 1.9072505
• 摩尔折射率: 108.4724 cm^3
• 极化性: 40.247025 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6