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

• ChemBase编号: 492696
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C13H20N4O3/c1-3-4-17-8(2)10(7-15-17)12(18)16-9-5-11(13(19)20)14-6-9/h7,9,11,14H,3-6H2,1-2H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1
• InChIKey: HBSYYHSUMVUVHS-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.76791227
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.643524
• LogD (pH = 7.4): -2.643784
• Log P: -2.6434667
• 摩尔折射率: 84.4797 cm^3
• 极化性: 27.784307 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: -0.07
• LOG S: -4.57
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5