2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 534444
• Molecular Formular: C20H18N4O5
• Molecular Mass: 394.38072
• Monoisotopic Mass: 394.1277197
• SMILES: c1(c2c(c3cc(c(c(c3)OC)OC)OC)n[nH]c2)nc2c([nH]1)ccc(C(=O)O)c2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C20H18N4O5/c1-27-15-7-11(8-16(28-2)18(15)29-3)17-12(9-21-24-17)19-22-13-5-4-10(20(25)26)6-14(13)23-19/h4-9H,1-3H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: BABVFHAUAQZREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8660831
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.9221514
• LogD (pH = 7.4): -0.5313139
• Log P: 2.1583805
• Molar Refractivity: 115.1675 cm^3
• Polarizability: 42.559093 Å^3
• Polar Surface Area: 122.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.09
• LOG S: -3.86
• Polar Surface Area: 122.35 Å^2
• Rotatable Bonds: 6