(2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 688918
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N2[C@H](C(=O)O)C[C@@H](C2)N)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H](C[C@H]1C(=O)O)N)CC(C)C
• InChI: InChI=1S/C15H24N4O3/c1-4-19-12(7-11(17-19)5-9(2)3)14(20)18-8-10(16)6-13(18)15(21)22/h7,9-10,13H,4-6,8,16H2,1-3H3,(H,21,22)/t10-,13-/m0/s1
• InChIKey: VFGCHIQWHDWJMS-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.1829631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8837852
• LogD (pH = 7.4): -1.8862917
• Log P: -1.8827034
• 摩尔折射率: 93.1736 cm^3
• 极化性: 31.441378 Å^3
• 极化表面积: 101.45 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: 2
• Log P: -0.83
• LOG S: -2.05
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 5