N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 418874
• 分子式: C16H17FN4O4
• 平均质量: 348.3289832
• 单一同位素质量: 348.12338326
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCCn1[nH]c(=O)ccc1=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O4/c17-12-3-1-11(2-4-12)16(25)19-8-7-13(22)18-9-10-21-15(24)6-5-14(23)20-21/h1-6H,7-10H2,(H,18,22)(H,19,25)(H,20,23)
• InChIKey: GMZVTEBPQFACDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]amino}-3-oxopropyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 10.40143
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8398209
• LogD (pH = 7.4): -0.8401992
• Log P: -0.83981586
• 摩尔折射率: 87.3315 cm^3
• 极化性: 32.2439 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: 1.06
• LOG S: -2.65
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 7