N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 737400
• 分子式: C17H14N6O3S
• 平均质量: 382.39646
• 单一同位素质量: 382.08480934
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)C3=NNC(=O)CC3)cccc1)c(cs2)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C17H14N6O3S/c1-9-8-27-17-19-16(26)14(22-23(9)17)10-4-2-3-5-11(10)18-15(25)12-6-7-13(24)21-20-12/h2-5,8H,6-7H2,1H3,(H,18,25)(H,21,24)
• InChIKey: IQHVGDKQROWQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.41602
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2829324
• LogD (pH = 7.4): 1.2828947
• Log P: 1.2829329
• 摩尔折射率: 101.6243 cm^3
• 极化性: 37.12078 Å^3
• 极化表面积: 115.59 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: 1.29
• LOG S: -3.09
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3