N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 647425
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O3/c20-11-7-5-10(6-8-11)13-9-14(19-18-13)16(22)17-12-3-1-2-4-15(12)21/h5-9,12,15,20-21H,1-4H2,(H,17,22)(H,18,19)/t12-,15-/m0/s1
• InChIKey: QQVNSXBQBBJAKV-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-2-hydroxycyclohexyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S*,2S*)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1470785
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7255058
• LogD (pH = 7.4): 1.7180085
• Log P: 1.7256246
• Molar Refractivity: 82.7188 cm^3
• Polarizability: 32.466003 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.05
• LOG S: -2.17
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3