N-[1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 446314
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-19(21-12-11-16-7-3-1-4-8-16)15-24-14-18(13-22-24)23-20(26)17-9-5-2-6-10-17/h2,5-7,9-10,13-14H,1,3-4,8,11-12,15H2,(H,21,25)(H,23,26)
• InChIKey: MVCKVTXRUBFCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: N-[1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• Synonyms: N-[1-(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.463009
• LogD (pH = 7.4): 2.4630258
• Log P: 2.463026
• Molar Refractivity: 114.5714 cm^3
• Polarizability: 38.398983 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -5.01
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7