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

• ChemBase ID: 380920
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1c(n(nc1c1ccccc1)CC(=O)O)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CN(C(=O)C1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-17-9-16(12-24(17)11-14-5-4-8-21-10-14)20-22-19(15-6-2-1-3-7-15)23-25(20)13-18(27)28/h1-8,10,16H,9,11-13H2,(H,27,28)
• InChIKey: WUKSSRFBCMROCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6614943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14263244
• LogD (pH = 7.4): -1.712443
• Log P: 0.52601606
• Molar Refractivity: 123.1244 cm^3
• Polarizability: 39.1179 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: 0.9
• LOG S: -1.42
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6