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

• ChemBase编号: 783406
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1ncc(cc1=O)N1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,3)17-13(9-15(26-17)18(20)25)12-23-16(24)10-14(11-21-23)22-7-5-4-6-8-22/h9-11H,4-8,12H2,1-3H3,(H2,20,25)
• InChIKey: VCAKNDDMFJUXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5531101
• Log P: 1.55311
• 摩尔折射率: 101.3191 cm^3
• 极化性: 37.145077 Å^3
• 极化表面积: 92.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.720806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5531098

Provided by Chembridge

• Log P: 1.5
• LOG S: -3.09
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1