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

• ChemBase编号: 564423
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: n1c(noc1CN(C(=O)C1=NNC(=O)CC1)C)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN(C(=O)C1=NNC(=O)CC1)C)C
• InChI: InChI=1S/C12H17N5O3/c1-7(2)11-13-10(20-16-11)6-17(3)12(19)8-4-5-9(18)15-14-8/h7H,4-6H2,1-3H3,(H,15,18)
• InChIKey: SYBLILPYSSFAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85351384
• LogD (pH = 7.4): 0.8534915
• Log P: 0.8535142
• 摩尔折射率: 71.1594 cm^3
• 极化性: 26.342348 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.06
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4