5-tert-butyl-4-{[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 566396
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)Cn1c(=O)cc(cn1)N1CCNCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1ncc(cc1=O)N1CCNCC1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2,3)16-12(8-14(26-16)17(19)25)11-23-15(24)9-13(10-21-23)22-6-4-20-5-7-22/h8-10,20H,4-7,11H2,1-3H3,(H2,19,25)
• InChIKey: ZMZLMTRETJYMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.720814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8583498
• LogD (pH = 7.4): -1.3677461
• Log P: 0.1668155
• 摩尔折射率: 99.9325 cm^3
• 极化性: 36.841328 Å^3
• 极化表面积: 104.17 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.41
• 极化表面积: 106.39 Å^2
• 可自由旋转的化学键: 5