2-fluoro-N-[1-({[(1R,2S)-2-phenylcyclohexyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 557504
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C24H25FN4O2/c25-21-12-6-4-11-20(21)24(31)27-18-14-26-29(15-18)16-23(30)28-22-13-7-5-10-19(22)17-8-2-1-3-9-17/h1-4,6,8-9,11-12,14-15,19,22H,5,7,10,13,16H2,(H,27,31)(H,28,30)/t19-,22+/m0/s1
• InChIKey: XTFLCOAMUIMWDG-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[1-({[(1R,2S)-2-phenylcyclohexyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[1-({[(1R,2S)-2-phenylcyclohexyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• Synonyms: 2-fluoro-N-[1-(2-oxo-2-{[(1R*,2S*)-2-phenylcyclohexyl]amino}ethyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8284397
• LogD (pH = 7.4): 3.8284554
• Log P: 3.8284566
• Molar Refractivity: 129.0956 cm^3
• Polarizability: 44.21585 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -6.18
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6