N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 478503
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(n[nH]c(=O)cc1)C(=O)Nc1ccc(C(=O)Nc2c(cccc2C)C)cc1
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H18N4O3/c1-12-4-3-5-13(2)18(12)22-19(26)14-6-8-15(9-7-14)21-20(27)16-10-11-17(25)24-23-16/h3-11H,1-2H3,(H,21,27)(H,22,26)(H,24,25)
• InChIKey: RGBBCBFATZDVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-(4-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.215718
• LogD (pH = 7.4): 3.2151015
• Log P: 3.215726
• 摩尔折射率: 106.1255 cm^3
• 极化性: 37.84665 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: 0.48
• LOG S: -2.25
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4