6-[1-(2,5-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 595321
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(ccc(c1)C)C)C1=NN(C(=O)CC1)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1C1=NN(C(=O)CC1)C)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O/c1-14-9-10-15(2)18(13-14)26-21(17-11-12-19(27)25(3)23-17)22-20(24-26)16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: GEHPVEMLLSHSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,5-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-[1-(2,5-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-2-methyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.437723
• LogD (pH = 7.4): 4.4377337
• Log P: 4.4377337
• 摩尔折射率: 117.0366 cm^3
• 极化性: 40.74598 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.88
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3