2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 722496
• 分子式: C19H19N5O4S
• 平均质量: 413.45026
• 单一同位素质量: 413.11577511
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)C3=NNC(=O)CC3)CCc2cc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C19H19N5O4S/c25-18-6-5-17(21-22-18)19(26)24-9-7-13-3-4-16(10-14(13)12-24)29(27,28)23-15-2-1-8-20-11-15/h1-4,8,10-11,23H,5-7,9,12H2,(H,22,25)
• InChIKey: IUFISLKPLZGLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.161381
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20114614
• LogD (pH = 7.4): -0.14645325
• Log P: 0.21205856
• 摩尔折射率: 105.3754 cm^3
• 极化性: 40.786465 Å^3
• 极化表面积: 120.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.81
• 极化表面积: 120.83 Å^2
• 可自由旋转的化学键: 3