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

• ChemBase编号: 395416
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCn1c(ncc1)c1sccc1
• Canonical SMILES: O=c1ccc(nn1CCn1ccnc1c1cccs1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS/c24-18-9-8-16(15-5-2-1-3-6-15)21-23(18)13-12-22-11-10-20-19(22)17-7-4-14-25-17/h1-11,14H,12-13H2
• InChIKey: SHMBCPZIQWEZRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.030064
• LogD (pH = 7.4): 3.2875261
• Log P: 3.292404
• 摩尔折射率: 109.5321 cm^3
• 极化性: 37.66935 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5