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

• ChemBase编号: 829241
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: n1c(oc(n1)CNC(=O)C1=NNC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H13N5O3/c20-11-7-6-10(16-17-11)13(21)15-8-12-18-19-14(22-12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,21)(H,17,20)
• InChIKey: CYRFHRKPCWHHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.492567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24212286
• LogD (pH = 7.4): -0.24215354
• Log P: -0.24212244
• 摩尔折射率: 87.848 cm^3
• 极化性: 29.25059 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: -1.78
• LOG S: -1.17
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 4