5-{[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 530388
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(nc(Cn2c(=O)cc(N3Cc4c(CC3)cccc4)cn2)on1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H16N6O3/c18-16(25)17-20-14(26-21-17)10-23-15(24)7-13(8-19-23)22-6-5-11-3-1-2-4-12(11)9-22/h1-4,7-8H,5-6,9-10H2,(H2,18,25)
• InChIKey: VDLRJJXJIXWGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.180334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73129135
• LogD (pH = 7.4): 0.7312869
• Log P: 0.7312916
• 摩尔折射率: 95.769 cm^3
• 极化性: 34.010315 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 4