N-(1-carbamoylcyclohexyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 502076
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1(C(=O)N)CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C17H20N4O3/c18-16(24)17(8-2-1-3-9-17)19-15(23)14-10-13(20-21-14)11-4-6-12(22)7-5-11/h4-7,10,22H,1-3,8-9H2,(H2,18,24)(H,19,23)(H,20,21)
• InChIKey: XWEYIVCRFVDUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclohexyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclohexyl)-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclohexyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.142225
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.6995965
• LogD (pH = 7.4): 1.6920156
• Log P: 1.6997161
• Molar Refractivity: 89.3039 cm^3
• Polarizability: 34.902134 Å^3
• Polar Surface Area: 121.1 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: -0.21
• LOG S: -2.15
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 4