4-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 343381
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H16N4O4/c20-14(21)11-8-19(6-9-5-17-18-13(9)15(22)23)7-10(11)12-3-1-2-4-16-12/h1-5,10-11H,6-8H2,(H,17,18)(H,20,21)(H,22,23)/t10-,11-/m1/s1
• InChIKey: QGSRYXIDJSQDHT-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(3S*,4S*)-3-carboxy-4-pyridin-2-ylpyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2400346
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.485081
• LogD (pH = 7.4): -5.654342
• Log P: -2.6261668
• 摩尔折射率: 80.734 cm^3
• 极化性: 30.62634 Å^3
• 极化表面积: 119.41 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: 7
• 质子供体: 3
• Log P: -0.86
• LOG S: -1.54
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 5