6-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 368603
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c2nn(c(=O)cc2)C)n(ncn1)C1CCCCC1
• Canonical SMILES: Cn1nc(ccc1=O)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C13H17N5O/c1-17-12(19)8-7-11(16-17)13-14-9-15-18(13)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3
• InChIKey: ZHXZRZMPJFMFPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5017138
• LogD (pH = 7.4): 1.5017145
• Log P: 1.5017145
• 摩尔折射率: 84.169 cm^3
• 极化性: 26.691483 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.7
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2