2-{5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 416182
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(n(nc1C(C)C)CC(=O)O)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CC(c1nc(n(n1)CC(=O)O)C1CN(C(=O)C1)Cc1ccncc1)C
• InChI: InChI=1S/C17H21N5O3/c1-11(2)16-19-17(22(20-16)10-15(24)25)13-7-14(23)21(9-13)8-12-3-5-18-6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,24,25)
• InChIKey: YHYVEAKEVUOJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-isopropyl-5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {3-isopropyl-5-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5221863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81928235
• LogD (pH = 7.4): -2.3585
• Log P: -0.24169797
• Molar Refractivity: 101.5391 cm^3
• Polarizability: 34.34279 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -1.36
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6