2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 621336
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)Cc1c([nH]nc1C)C)CC(=O)O
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)CC(=O)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N5O3/c1-11-14(12(2)21-20-11)9-17-19-16(22-23(17)10-18(24)25)8-13-6-4-5-7-15(13)26-3/h4-7H,8-10H2,1-3H3,(H,20,21)(H,24,25)
• InChIKey: CLJPPMDAEZIEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7029202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.09508605
• LogD (pH = 7.4): -1.44835
• Log P: 1.2780219
• Molar Refractivity: 108.6208 cm^3
• Polarizability: 36.055885 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.82
• LOG S: -2.95
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7