2-{3-cyclopentyl-5-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 569595
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)c1ccc(N2C(=O)NC(=O)C2)cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(cc1)N1CC(=O)NC1=O)C1CCCC1
• InChI: InChI=1S/C18H19N5O4/c24-14-9-22(18(27)19-14)13-7-5-12(6-8-13)17-20-16(11-3-1-2-4-11)21-23(17)10-15(25)26/h5-8,11H,1-4,9-10H2,(H,25,26)(H,19,24,27)
• InChIKey: WLLKWVWNDXBQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7668693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.20534486
• LogD (pH = 7.4): -1.3773576
• Log P: 1.9442294
• Molar Refractivity: 116.2097 cm^3
• Polarizability: 36.39847 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.35
• LOG S: -3.05
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5