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

• ChemBase编号: 719262
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(nc(nn1C)C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: Cc1nn(c(n1)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C11H16N6O/c1-8-13-10(16(4)14-8)7-17-11(18)5-9(6-12-17)15(2)3/h5-6H,7H2,1-4H3
• InChIKey: IALZHHQRUQOKEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11133925
• LogD (pH = 7.4): -0.110979445
• Log P: -0.110974856
• 摩尔折射率: 81.1933 cm^3
• 极化性: 24.823658 Å^3
• 极化表面积: 66.62 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: -0.84
• LOG S: -1.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3