2-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 834273
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1c(c(n(c1)CCn1nc(ccc1=O)c1ccccc1)C1CC1)c1ccccc1
• Canonical SMILES: O=c1ccc(nn1CCn1cnc(c1C1CC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c29-22-14-13-21(18-7-3-1-4-8-18)26-28(22)16-15-27-17-25-23(24(27)20-11-12-20)19-9-5-2-6-10-19/h1-10,13-14,17,20H,11-12,15-16H2
• InChIKey: LGXOIKKAHWNXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(5-cyclopropyl-4-phenylimidazol-1-yl)ethyl]-6-phenylpyridazin-3-one
• 别名: 2-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 4.127936
• Log P: 4.146892
• 摩尔折射率: 114.6479 cm^3
• 极化性: 44.443604 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5845585

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.79
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0