N-methyl-N-[2-(morpholin-4-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 705851
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(C(=O)N(CC(N2CCOCC2)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-4-5-13-10-14(17-16-13)15(20)18(3)11-12(2)19-6-8-21-9-7-19/h10,12H,4-9,11H2,1-3H3,(H,16,17)
• InChIKey: PPBMOLXMPNCMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(morpholin-4-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(morpholin-4-yl)propyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-morpholinyl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.771758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05758808
• LogD (pH = 7.4): 0.9474021
• Log P: 0.9886171
• 摩尔折射率: 83.8265 cm^3
• 极化性: 31.657024 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6