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

• ChemBase编号: 714764
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1=C(C(=O)Nc2cc(NC(=O)c3ccc(cc3)C)c(cc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H20N4O3/c1-12-3-6-14(7-4-12)19(26)22-17-11-15(8-5-13(17)2)21-20(27)16-9-10-18(25)24-23-16/h3-8,11H,9-10H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)
• InChIKey: KLMXIABOYAPUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-(4-methylbenzamido)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[4-methyl-3-(4-methylbenzamido)phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.614419
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0903237
• LogD (pH = 7.4): 3.0903006
• Log P: 3.090324
• 摩尔折射率: 105.0555 cm^3
• 极化性: 38.090385 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: 2.02
• LOG S: -3.58
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 4