5-{2-[2-(cyclopentylamino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 747238
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1c(N2CC(OCC2)CCNC2CCCC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNC1CCCC1
• InChI: InChI=1S/C16H26N4O2/c1-19-16(21)10-14(11-18-19)20-8-9-22-15(12-20)6-7-17-13-4-2-3-5-13/h10-11,13,15,17H,2-9,12H2,1H3
• InChIKey: LTYNEDQGCPRFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(cyclopentylamino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{2-[2-(cyclopentylamino)ethyl]morpholin-4-yl}-2-methylpyridazin-3-one
• 别名: 5-{2-[2-(cyclopentylamino)ethyl]-4-morpholinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7429843
• LogD (pH = 7.4): -2.457265
• Log P: 0.4938512
• 摩尔折射率: 87.2995 cm^3
• 极化性: 33.07181 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5