(2S,4S)-4-(1-methyl-3-propyl-1H-pyrazole-5-amido)pyrrolidine-2-carboxylic acid

• ChemBase编号: 828265
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@@H]1CN[C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C13H20N4O3/c1-3-4-8-6-11(17(2)16-8)12(18)15-9-5-10(13(19)20)14-7-9/h6,9-10,14H,3-5,7H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1
• InChIKey: IWMFMNGTBAUABU-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1-methyl-3-propyl-1H-pyrazole-5-amido)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(2-methyl-5-propylpyrazole-3-amido)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}-L-proline

理论计算性质

JChem

• Acid pKa: 0.8036615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5260303
• LogD (pH = 7.4): -2.526201
• Log P: -2.5259113
• 摩尔折射率: 83.7543 cm^3
• 极化性: 27.783928 Å^3
• 极化表面积: 96.25 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: 3
• Log P: -0.69
• LOG S: -4.04
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5