N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyridazine-4-carboxamide

• ChemBase编号: 782546
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: C(=O)(c1cnncc1)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1ccnnc1
• InChI: InChI=1S/C20H18N4O2/c1-2-14-6-3-4-9-18(14)24-19(25)15-7-5-8-17(12-15)23-20(26)16-10-11-21-22-13-16/h3-13H,2H2,1H3,(H,23,26)(H,24,25)
• InChIKey: WCMATKHMYZWBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyridazine-4-carboxamide
• IUPAC传统名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyridazine-4-carboxamide
• 别名: N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.390715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9175608
• LogD (pH = 7.4): 2.917521
• Log P: 2.9175632
• 摩尔折射率: 104.4736 cm^3
• 极化性: 37.36755 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5