6-[1-(1-ethyl-1H-1,3-benzodiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 752896
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n1(c2nc3c(n2CC)cccc3)c(c2nn(c(=O)cc2)C)nc(n1)C
• Canonical SMILES: CCn1c(nc2c1cccc2)n1nc(nc1c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C17H17N7O/c1-4-23-14-8-6-5-7-12(14)19-17(23)24-16(18-11(2)20-24)13-9-10-15(25)22(3)21-13/h5-10H,4H2,1-3H3
• InChIKey: FJQLLQIZTFJUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-ethyl-1H-1,3-benzodiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-(1-ethyl-1,3-benzodiazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-methylpyridazin-3-one
• 别名: 6-[1-(1-ethyl-1H-benzimidazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5577097
• LogD (pH = 7.4): 2.5826077
• Log P: 2.5829353
• 摩尔折射率: 95.2666 cm^3
• 极化性: 35.698654 Å^3
• 极化表面积: 81.2 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.12
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 3