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

• ChemBase编号: 441444
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCn1ccnc1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-15-9-14-26-19(15)20-21-10-11-23(20)12-13-24-18(25)8-7-17(22-24)16-5-3-2-4-6-16/h2-6,9-11,14H,7-8,12-13H2,1H3
• InChIKey: ROIOUWSZHJHQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[2-(3-methyl-2-thienyl)-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): 3.1779072
• LogD (pH = 7.4): 3.4431634
• Log P: 3.4482565
• 摩尔折射率: 113.5033 cm^3
• 极化性: 39.66699 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: 1.46
• LOG S: -3.1
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 5