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

• ChemBase编号: 599345
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)C1=NNC(=O)CC1)C
• Canonical SMILES: CC(c1nnc(o1)C(C)C)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C12H17N5O3/c1-6(2)11-16-17-12(20-11)7(3)13-10(19)8-4-5-9(18)15-14-8/h6-7H,4-5H2,1-3H3,(H,13,19)(H,15,18)
• InChIKey: JFDMZBQAHQMTNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.349761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3315422
• LogD (pH = 7.4): -0.33158478
• Log P: -0.3315416
• 摩尔折射率: 70.8824 cm^3
• 极化性: 26.342356 Å^3
• 极化表面积: 109.48 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: 2
• Log P: -1.35
• LOG S: -1.39
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 4