N-[2-(4-fluorophenyl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 399797
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCNCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c19-15-3-1-14(2-4-15)5-6-21-17(25)13-24-18(26)11-16(12-22-24)23-9-7-20-8-10-23/h1-4,11-12,20H,5-10,13H2,(H,21,25)
• InChIKey: BEYZZIOVNKNXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.686442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9082177
• LogD (pH = 7.4): -1.4176201
• Log P: 0.11695107
• 摩尔折射率: 97.6947 cm^3
• 极化性: 36.24317 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.38
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6