5-(3-fluorophenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 442766
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-2-8-24-9-6-15(7-10-24)21-19(25)18-12-16(22-23-18)13-26-17-5-3-4-14(20)11-17/h3-5,11-12,15H,2,6-10,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: ZEBNDDAIAYUUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-(1-propylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.145645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94696987
• LogD (pH = 7.4): 0.6268461
• Log P: 1.8100855
• Molar Refractivity: 99.2419 cm^3
• Polarizability: 37.302612 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.92
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7