5-(morpholin-4-yl)-2-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 453283
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)Cn2c(=O)cc(cn2)N2CCOCC2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C21H23N5O3/c27-20-11-15(24-7-9-29-10-8-24)12-22-26(20)14-21(28)25-6-5-19-17(13-25)16-3-1-2-4-18(16)23-19/h1-4,11-12,23H,5-10,13-14H2
• InChIKey: KDIMDMWUMIAVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)pyridazin-3-one
• 别名: 5-(4-morpholinyl)-2-[2-oxo-2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.238281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056641888
• LogD (pH = 7.4): 0.05664205
• Log P: 0.056642063
• 摩尔折射率: 110.3231 cm^3
• 极化性: 42.01366 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.56
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 3