(2S,4S)-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-amido]pyrrolidine-2-carboxylic acid

• ChemBase编号: 354275
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C14H16N4O3S/c1-7-2-3-12(22-7)9-5-10(18-17-9)13(19)16-8-4-11(14(20)21)15-6-8/h2-3,5,8,11,15H,4,6H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t8-,11-/m0/s1
• InChIKey: KDMZKRGMPQDEKY-KWQFWETISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4788038
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4700656
• LogD (pH = 7.4): -1.4810063
• Log P: -1.4700452
• 摩尔折射率: 81.4293 cm^3
• 极化性: 31.925495 Å^3
• 极化表面积: 107.11 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: 4
• Log P: -0.2
• LOG S: -4.75
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4