N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 742041
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-24(20(26)19-16-8-4-10-18(16)22-23-19)15-7-5-11-25(13-15)12-14-6-2-3-9-17(14)21/h2-3,6,9,15H,4-5,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: BYFXCBHXJBZOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.390148
• LogD (pH = 7.4): 2.8750634
• Log P: 3.084436
• Molar Refractivity: 101.2172 cm^3
• Polarizability: 37.56478 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.08
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4