1-{2-[5-(cyclohex-3-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 783748
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(c(n(c1)CCn1[nH]c(=O)ccc1=O)C1CC=CCC1)c1ccccc1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1cnc(c1C1CCC=CC1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-18-11-12-19(27)25(23-18)14-13-24-15-22-20(16-7-3-1-4-8-16)21(24)17-9-5-2-6-10-17/h1-5,7-8,11-12,15,17H,6,9-10,13-14H2,(H,23,26)
• InChIKey: ILKBLZONHVKKSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(cyclohex-3-en-1-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[5-(cyclohex-3-en-1-yl)-4-phenylimidazol-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-[2-(5-cyclohex-3-en-1-yl-4-phenyl-1H-imidazol-1-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.912196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9972366
• LogD (pH = 7.4): 2.526879
• Log P: 2.544833
• 摩尔折射率: 105.5155 cm^3
• 极化性: 40.589523 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.92
• 极化表面积: 72.68 Å^2
• 可自由旋转的化学键: 5