N-cyclobutyl-2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 791249
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2C(CC(=O)NC3CCC3)COCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOCC1CC(=O)NC1CCC1)CC(C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-24-18(11-16(22-24)10-14(2)3)20(26)23-8-9-27-13-17(23)12-19(25)21-15-6-5-7-15/h11,14-15,17H,4-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: JAPGJJBMYMRMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]morpholin-3-yl}acetamide
• 别名: N-cyclobutyl-2-{4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.257409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4224522
• LogD (pH = 7.4): 1.4225295
• Log P: 1.4225304
• 摩尔折射率: 114.8871 cm^3
• 极化性: 39.757545 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7