N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 506058
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C18H21N3O2/c1-12(13-5-3-2-4-6-13)19-18(23)17-11-16(20-21-17)14-7-9-15(22)10-8-14/h5,7-12,22H,2-4,6H2,1H3,(H,19,23)(H,20,21)
• InChIKey: AIDLSUZIIVJFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(1-cyclohexen-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.146193
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2043712
• LogD (pH = 7.4): 3.1968586
• Log P: 3.2044902
• Molar Refractivity: 91.2799 cm^3
• Polarizability: 35.29259 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.38
• LOG S: -2.92
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4