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

• ChemBase编号: 739317
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(nc(c(cc1=O)C)C)Cc1ncnn1CCCC
• Canonical SMILES: CCCCn1ncnc1Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C13H19N5O/c1-4-5-6-17-12(14-9-15-17)8-18-13(19)7-10(2)11(3)16-18/h7,9H,4-6,8H2,1-3H3
• InChIKey: QOTCWKADNZIXGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.184802
• LogD (pH = 7.4): 1.1852028
• Log P: 1.185208
• 摩尔折射率: 85.5819 cm^3
• 极化性: 27.41286 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.52
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5