2-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 553237
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1ncc(cc1=O)N1CCCCC1)C
• InChI: InChI=1S/C17H25N5O/c1-14(2)11-21-13-18-9-16(21)12-22-17(23)8-15(10-19-22)20-6-4-3-5-7-20/h8-10,13-14H,3-7,11-12H2,1-2H3
• InChIKey: UXBLPMJMWKDCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97578114
• LogD (pH = 7.4): 1.4155753
• Log P: 1.446676
• 摩尔折射率: 92.7796 cm^3
• 极化性: 34.21774 Å^3
• 极化表面积: 53.73 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5