2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 785822
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(C(=O)N2C(CC(=O)O)COCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOCC1CC(=O)O)CC(C)C
• InChI: InChI=1S/C16H25N3O4/c1-4-19-14(8-12(17-19)7-11(2)3)16(22)18-5-6-23-10-13(18)9-15(20)21/h8,11,13H,4-7,9-10H2,1-3H3,(H,20,21)
• InChIKey: IKTYMSMAXQSCFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9105232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5051005
• LogD (pH = 7.4): -2.1152065
• Log P: 1.0956638
• 摩尔折射率: 96.356 cm^3
• 极化性: 32.474762 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.65
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6