N-[(1-hydroxycyclohexyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 332883
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H21N3O3/c21-15-7-3-2-6-12(15)13-10-14(20-19-13)16(22)18-11-17(23)8-4-1-5-9-17/h2-3,6-7,10,21,23H,1,4-5,8-9,11H2,(H,18,22)(H,19,20)
• InChIKey: CEULXEGTWBGBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.815547
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.033978
• LogD (pH = 7.4): 2.0179856
• Log P: 2.034195
• Molar Refractivity: 87.5392 cm^3
• Polarizability: 34.31355 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.37
• LOG S: -1.24
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4