N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}pyrrolidine-1-carboxamide

• ChemBase编号: 628907
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1c(N2CC(OCC2)CCNC(=O)N2CCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(N1CCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-19-15(22)10-13(11-18-19)21-8-9-24-14(12-21)4-5-17-16(23)20-6-2-3-7-20/h10-11,14H,2-9,12H2,1H3,(H,17,23)
• InChIKey: UGMXZAIMTHPJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}pyrrolidine-1-carboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.11436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9549815
• LogD (pH = 7.4): -0.9549804
• Log P: -0.9549804
• 摩尔折射率: 91.5666 cm^3
• 极化性: 33.952705 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4