N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 588182
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H24N4O3S/c23-16-7-5-14(20-21-16)6-8-17(24)22-9-1-3-13(12-22)11-19-18(25)15-4-2-10-26-15/h2,4,10,13H,1,3,5-9,11-12H2,(H,19,25)(H,21,23)
• InChIKey: YAEVBBHNGBRYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34211528
• LogD (pH = 7.4): 0.3421965
• Log P: 0.34221035
• 摩尔折射率: 98.9815 cm^3
• 极化性: 37.544796 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.67
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6