N-(2-benzamido-5-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 824705
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1=C(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)CCC(=O)N1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)Nc1cc(C)ccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-12-7-8-14(20-18(25)13-5-3-2-4-6-13)16(11-12)21-19(26)15-9-10-17(24)23-22-15/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,26)(H,23,24)
• InChIKey: NXQUYNSPTPTELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzamido-5-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-benzamido-5-methylphenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(benzoylamino)-5-methylphenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.434179
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5769022
• LogD (pH = 7.4): 2.5768661
• Log P: 2.5769026
• 摩尔折射率: 100.0143 cm^3
• 极化性: 36.329704 Å^3
• 极化表面积: 99.66 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: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.61
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 4