2-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 833032
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1=C(CCC(=O)N1CCn1c(c2oc(cc2)C)ncc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1CCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-15-7-9-18(26-15)20-21-11-12-23(20)13-14-24-19(25)10-8-17(22-24)16-5-3-2-4-6-16/h2-7,9,11-12H,8,10,13-14H2,1H3
• InChIKey: GDRZMHGKDIGDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(5-methylfuran-2-yl)imidazol-1-yl]ethyl}-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]ethyl}-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3207994
• LogD (pH = 7.4): 2.4161024
• Log P: 2.4174953
• 摩尔折射率: 109.1128 cm^3
• 极化性: 37.886135 Å^3
• 极化表面积: 63.63 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: 0
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 5