N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 472382
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H21N3O/c22-18(19-12-10-14-4-2-1-3-5-14)16-8-6-15(7-9-16)17-11-13-20-21-17/h4,6-9,11,13H,1-3,5,10,12H2,(H,19,22)(H,20,21)
• InChIKey: MTGFFQJHQCEGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4599915
• LogD (pH = 7.4): 3.4601386
• Log P: 3.4601405
• Molar Refractivity: 89.7577 cm^3
• Polarizability: 34.70644 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.68
• LOG S: -4.5
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5