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

• ChemBase ID: 730376
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-12-9-16(21-20-12)17(23)19-14-6-4-8-22(11-14)10-13-5-2-3-7-15(13)18/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: SHJMPVGPSBTTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7859886
• LogD (pH = 7.4): 2.144248
• Log P: 2.288542
• Molar Refractivity: 88.5575 cm^3
• Polarizability: 32.854015 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -3.89
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4