N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 745770
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N5O3/c1-20(16(23)12-8-9-14(22)21(2)18-12)10-13-17-15(19-24-13)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
• InChIKey: QFCIRSQSEARGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6709577
• LogD (pH = 7.4): 1.6709577
• Log P: 1.6709577
• 摩尔折射率: 98.7114 cm^3
• 极化性: 32.663208 Å^3
• 极化表面积: 91.9 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: 0
• Log P: 0.6
• LOG S: -2.08
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4