2-{5-[(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1-ethyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 399720
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: c1(nc(nn1CC)CC(=O)N)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CCn1nc(nc1Cn1nc(C)c(cc1=O)C)CC(=O)N
• InChI: InChI=1S/C13H18N6O2/c1-4-18-12(15-11(17-18)6-10(14)20)7-19-13(21)5-8(2)9(3)16-19/h5H,4,6-7H2,1-3H3,(H2,14,20)
• InChIKey: JTLOLNZVQXQHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1-ethyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-1-ethyl-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{5-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)methyl]-1-ethyl-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.391391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.102896005
• LogD (pH = 7.4): -0.10278667
• Log P: -0.10278527
• 摩尔折射率: 89.2476 cm^3
• 极化性: 28.681479 Å^3
• 极化表面积: 106.47 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: 5
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.24
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 5