N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 325365
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)12-18-13-21(26(4)24-18)22(28)25(3)19-9-7-11-27(15-19)14-17-8-5-6-10-20(17)23/h5-6,8,10,13,16,19H,7,9,11-12,14-15H2,1-4H3
• InChIKey: LEQCBUILKJSGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7701391
• LogD (pH = 7.4): 3.295641
• Log P: 3.5339773
• Molar Refractivity: 122.138 cm^3
• Polarizability: 41.957714 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -4.54
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5