N-(2-cyclohexaneamido-5-methylphenyl)pyridazine-4-carboxamide

• ChemBase编号: 770860
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(Nc1c(NC(=O)C2CCCCC2)ccc(c1)C)c1cnncc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1ccnnc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H22N4O2/c1-13-7-8-16(22-18(24)14-5-3-2-4-6-14)17(11-13)23-19(25)15-9-10-20-21-12-15/h7-12,14H,2-6H2,1H3,(H,22,24)(H,23,25)
• InChIKey: CYJIRLOTQVOLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclohexaneamido-5-methylphenyl)pyridazine-4-carboxamide
• IUPAC传统名: N-(2-cyclohexaneamido-5-methylphenyl)pyridazine-4-carboxamide
• 别名: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7323203
• LogD (pH = 7.4): 2.7323077
• Log P: 2.7323222
• 摩尔折射率: 100.4043 cm^3
• 极化性: 36.28321 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4