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

• ChemBase ID: 724301
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O/c18-14-6-2-1-5-13(14)11-23-7-3-4-12(10-23)9-20-17(24)15-8-16(19)22-21-15/h1-2,5-6,8,12H,3-4,7,9-11H2,(H,20,24)(H3,19,21,22)
• InChIKey: NIBIOXWJFUPQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.791681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0573511
• LogD (pH = 7.4): 0.70450896
• Log P: 1.2950482
• Molar Refractivity: 92.3015 cm^3
• Polarizability: 34.0796 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.43
• LOG S: -1.98
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5