N-{2-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-4-methylphenyl}pentanamide

• ChemBase编号: 703779
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: Cc1cc(NC(=O)Cn2[nH]c(=O)ccc2=O)c(cc1)NC(=O)CCCC
• InChI: InChI=1S/C18H22N4O4/c1-3-4-5-15(23)19-13-7-6-12(2)10-14(13)20-17(25)11-22-18(26)9-8-16(24)21-22/h6-10H,3-5,11H2,1-2H3,(H,19,23)(H,20,25)(H,21,24)
• InChIKey: KQRZERIXDNVCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-4-methylphenyl}pentanamide
• IUPAC传统名: N-{2-[2-(3,6-dioxo-2H-pyridazin-1-yl)acetamido]-4-methylphenyl}pentanamide
• 别名: N-(2-{[(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetyl]amino}-4-methylphenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 10.233527
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2627984
• LogD (pH = 7.4): 1.2622396
• Log P: 1.2628056
• 摩尔折射率: 99.6431 cm^3
• 极化性: 36.249134 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.49
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 7