2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 559095
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCc2c(C1)cccc2)NC(c1cccs1)C
• InChI: InChI=1S/C21H22N4O2S/c1-15(19-7-4-10-28-19)23-20(26)14-25-21(27)11-18(12-22-25)24-9-8-16-5-2-3-6-17(16)13-24/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,23,26)
• InChIKey: AZDYGNREMHRQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.419527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.315334
• LogD (pH = 7.4): 2.3153338
• Log P: 2.3153343
• 摩尔折射率: 111.1988 cm^3
• 极化性: 41.34338 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.54
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5