2-[3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 856694
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(n(nc1C1(CC1)c1ccccc1)CC(=O)O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1c1nc(nn1CC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-6-16-15(11-21-13-22-16)18-23-19(24-25(18)12-17(26)27)20(9-10-20)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,26,27)
• InChIKey: ZFRAHBURKOULTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(1-phenylcyclopropyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6907985
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6683465
• LogD (pH = 7.4): 0.13454828
• Log P: 3.4816642
• Molar Refractivity: 132.9194 cm^3
• Polarizability: 38.6925 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -3.98
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 7