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

• ChemBase编号: 521233
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: N1=C(C(=O)NCc2onc(c2)CCC)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)NCc1cc(no1)CCC
• InChI: InChI=1S/C13H18N4O3/c1-3-4-9-7-10(20-16-9)8-14-13(19)11-5-6-12(18)17(2)15-11/h7H,3-6,8H2,1-2H3,(H,14,19)
• InChIKey: VMZUWHGZBXALOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[(3-propyl-5-isoxazolyl)methyl]-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.357529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46319526
• LogD (pH = 7.4): 0.4631941
• Log P: 0.4631984
• 摩尔折射率: 72.5294 cm^3
• 极化性: 27.158188 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.05
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3