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

• ChemBase编号: 498995
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)Cc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C18H14N6O2/c25-16-9-10-17(26)23(21-16)12-15-20-18(13-6-2-1-3-7-13)22-24(15)14-8-4-5-11-19-14/h1-11H,12H2,(H,21,25)
• InChIKey: HVNNHFIDNLTUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.5912 cm^3
• 极化性: 35.89325 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.365179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1769278
• LogD (pH = 7.4): 2.1765423
• Log P: 2.1769726

Provided by Chembridge

• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63