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

• ChemBase编号: 843907
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1([nH]c(=O)ccc1=O)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H15N5O2/c21-14-8-9-15(22)20(19-14)10-13-16-12(17-18-13)7-6-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,21)(H,16,17,18)
• InChIKey: YCJIPJYWYWLMMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.250783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4790415
• LogD (pH = 7.4): 1.4246273
• Log P: 1.4802186
• 摩尔折射率: 82.2965 cm^3
• 极化性: 30.064373 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.88
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5