N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 686003
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(n1)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H21N5O3/c1-5-20(9-12-16-13(23-18-12)8-10(2)3)15(22)11-6-7-14(21)19(4)17-11/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: SHPRQMQABUGMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxopyridazine-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5545421
• LogD (pH = 7.4): 1.5545421
• Log P: 1.5545421
• 摩尔折射率: 86.4498 cm^3
• 极化性: 31.563786 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.87
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6