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

• ChemBase ID: 354275
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4788038
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.4700656
• LogD (pH = 7.4): -1.4810063
• Log P: -1.4700452
• Molar Refractivity: 81.4293 cm^3
• Polarizability: 31.925495 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.2
• LOG S: -4.75
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4