N-ethyl-5-{1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 676080
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(C(c2sc(C(=O)NCC)cc2)CCC1)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H22N4O3S/c1-2-19-18(25)15-8-7-14(26-15)13-4-3-11-22(13)17(24)10-6-12-5-9-16(23)21-20-12/h5,7-9,13H,2-4,6,10-11H2,1H3,(H,19,25)(H,21,23)
• InChIKey: GJEJEUHWGGMHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-{1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-ethyl-5-{1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.502668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8348534
• LogD (pH = 7.4): 0.8345538
• Log P: 0.8348574
• 摩尔折射率: 100.1678 cm^3
• 极化性: 37.29547 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: -0.62
• LOG S: -2.71
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6