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

• ChemBase ID: 711633
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: n1(c(c2cn(nc2)C)nc(n1)Cc1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)c1cnn(c1)C)CC(=O)O
• InChI: InChI=1S/C17H19N5O4/c1-21-9-12(8-18-21)17-19-15(20-22(17)10-16(23)24)7-11-4-5-13(25-2)14(6-11)26-3/h4-6,8-9H,7,10H2,1-3H3,(H,23,24)
• InChIKey: FXNWHHQDQIKALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3624609
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6129999
• LogD (pH = 7.4): -1.9403012
• Log P: 1.5198717
• Molar Refractivity: 126.4978 cm^3
• Polarizability: 35.746296 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -2.56
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7