2-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 849004
• Molecular Formular: C14H17N5O4S
• Molecular Mass: 351.38088
• Monoisotopic Mass: 351.10012505
• SMILES: c1(nc(nn1CC(=O)O)c1ccncc1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1[C@@H]1CCCN1S(=O)(=O)C)c1ccncc1
• InChI: InChI=1S/C14H17N5O4S/c1-24(22,23)19-8-2-3-11(19)14-16-13(10-4-6-15-7-5-10)17-18(14)9-12(20)21/h4-7,11H,2-3,8-9H2,1H3,(H,20,21)/t11-/m0/s1
• InChIKey: WQNMOEKSXUGFDA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6219697
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1924515
• LogD (pH = 7.4): -3.5400908
• Log P: -0.530466
• Molar Refractivity: 106.5025 cm^3
• Polarizability: 33.738487 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.0
• LOG S: -2.68
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 4