1-{[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 415963
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1nc(n(n1)c1cccc2c1nccc2)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H14N6O2/c1-11-19-14(10-22-16(25)8-7-15(24)21-22)23(20-11)13-6-2-4-12-5-3-9-18-17(12)13/h2-9H,10H2,1H3,(H,21,24)
• InChIKey: CJJQOGPPWZHDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• 别名: 1-[(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.32565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0928283
• LogD (pH = 7.4): 1.0947398
• Log P: 1.0952408
• 摩尔折射率: 91.5692 cm^3
• 极化性: 35.553833 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.12
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 3