5-(2-fluorophenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 745464
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H18FN5O2/c19-14-3-1-2-4-17(14)26-10-13-8-16(24-22-13)18(25)21-12-5-6-15-11(7-12)9-20-23-15/h1-4,8-9,12H,5-7,10H2,(H,20,23)(H,21,25)(H,22,24)
• InChIKey: WOQJGOCJFFWIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109661
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9925177
• LogD (pH = 7.4): 1.9845502
• Log P: 1.9927377
• Molar Refractivity: 95.1855 cm^3
• Polarizability: 34.85982 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.58
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5