4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid

• ChemBase编号: 412416
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOC(C1)C(=O)O)CC(C)C
• InChI: InChI=1S/C15H23N3O4/c1-4-18-12(8-11(16-18)7-10(2)3)14(19)17-5-6-22-13(9-17)15(20)21/h8,10,13H,4-7,9H2,1-3H3,(H,20,21)
• InChIKey: ZUIWGQKKSLZNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]morpholine-2-carboxylic acid
• 别名: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3902977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1035526
• LogD (pH = 7.4): -2.3989682
• Log P: 0.8277285
• 摩尔折射率: 91.7317 cm^3
• 极化性: 30.647444 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.55
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5