6-phenyl-2-{2-[2-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 568307
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCn1c(ncc1)c1ccncc1
• Canonical SMILES: O=c1ccc(nn1CCn1ccnc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H17N5O/c26-19-7-6-18(16-4-2-1-3-5-16)23-25(19)15-14-24-13-12-22-20(24)17-8-10-21-11-9-17/h1-13H,14-15H2
• InChIKey: LDRAMRMYOOECGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7252834
• LogD (pH = 7.4): 2.2791488
• Log P: 2.2975833
• 摩尔折射率: 110.4853 cm^3
• 极化性: 38.11058 Å^3
• 极化表面积: 63.38 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: 1.08
• LOG S: -2.63
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5