(1s,4s)-4-[3-(2-hydroxyphenyl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid

• ChemBase ID: 848058
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](CC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H19N3O4/c21-15-4-2-1-3-12(15)13-9-14(20-19-13)16(22)18-11-7-5-10(6-8-11)17(23)24/h1-4,9-11,21H,5-8H2,(H,18,22)(H,19,20)(H,23,24)/t10-,11+
• InChIKey: GMKKEFVKGMKECR-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[3-(2-hydroxyphenyl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-4-[5-(2-hydroxyphenyl)-2H-pyrazole-3-amido]cyclohexane-1-carboxylic acid
• Synonyms: cis-4-({[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0706086
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.58087295
• LogD (pH = 7.4): -1.1103668
• Log P: 2.0232728
• Molar Refractivity: 87.5972 cm^3
• Polarizability: 34.224857 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.09
• LOG S: -2.41
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 4