1-cyclohexanecarbonyl-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 821607
• Molecular Formular: C23H29FN4O2
• Molecular Mass: 412.5003632
• Monoisotopic Mass: 412.22745441
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)C1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O2/c1-16-14-25-28(15-17-7-5-10-19(24)13-17)21(16)26-22(29)20-11-6-12-27(20)23(30)18-8-3-2-4-9-18/h5,7,10,13-14,18,20H,2-4,6,8-9,11-12,15H2,1H3,(H,26,29)
• InChIKey: DNFWCTOZBLKPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.579205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9582932
• LogD (pH = 7.4): 3.9583514
• Log P: 3.9583526
• Molar Refractivity: 125.1366 cm^3
• Polarizability: 42.986305 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.75
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5