3-amino-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 482525
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: C1(C(=O)O)(CN(Cc2sc(c3n[nH]cc3)cc2)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C13H16N4O2S/c14-13(12(18)19)4-6-17(8-13)7-9-1-2-11(20-9)10-3-5-15-16-10/h1-3,5H,4,6-8,14H2,(H,15,16)(H,18,19)
• InChIKey: JBCCFODCHLVDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9736611
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5078173
• LogD (pH = 7.4): -1.4827859
• Log P: -1.4552654
• 摩尔折射率: 76.3671 cm^3
• 极化性: 30.644829 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -4.09
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4