N-(2-ethoxyethyl)-5-[1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 660488
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C(c2sc(C(=O)NCCOCC)cc2)CCC1
• Canonical SMILES: CCOCCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H22N4O4S/c1-2-26-11-9-19-17(24)15-7-6-14(27-15)13-4-3-10-22(13)18(25)12-5-8-16(23)21-20-12/h5-8,13H,2-4,9-11H2,1H3,(H,19,24)(H,21,23)
• InChIKey: FAQYCTQHKKKFIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92258877
• LogD (pH = 7.4): 0.92067367
• Log P: 0.9226133
• 摩尔折射率: 102.1129 cm^3
• 极化性: 38.031914 Å^3
• 极化表面积: 100.1 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: 2
• Log P: -0.1
• LOG S: -3.27
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7