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

• ChemBase编号: 378161
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H18N6O2/c27-19-11-12-20(28)25(24-19)14-18-22-16(10-9-15-6-2-1-3-7-15)23-26(18)17-8-4-5-13-21-17/h1-8,11-13H,9-10,14H2,(H,24,27)
• InChIKey: HZAITHWHOGWXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-phenylethyl)-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-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• 别名: 1-{[3-(2-phenylethyl)-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

• Acid pKa: 10.195473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5598774
• LogD (pH = 7.4): 2.559353
• Log P: 2.5599895
• 摩尔折射率: 105.1274 cm^3
• 极化性: 38.748478 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.05
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6