6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 771364
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(noc1CN(C(=O)C1=NNC(=O)CC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C1=NNC(=O)CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-2-10-22(17(24)13-8-9-14(23)20-19-13)11-15-18-16(21-25-15)12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,20,23)
• InChIKey: NIFHORMBWOEQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-allyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2420697
• LogD (pH = 7.4): 2.2420473
• Log P: 2.24207
• 摩尔折射率: 101.9074 cm^3
• 极化性: 34.496662 Å^3
• 极化表面积: 100.69 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: 1
• Log P: 2.01
• LOG S: -3.39
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 6