5-(3-fluorophenoxymethyl)-N-[1-(hydroxymethyl)cycloheptyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 725542
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c20-14-6-5-7-16(10-14)26-12-15-11-17(23-22-15)18(25)21-19(13-24)8-3-1-2-4-9-19/h5-7,10-11,24H,1-4,8-9,12-13H2,(H,21,25)(H,22,23)
• InChIKey: PBZMSVMJADJFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.103812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8445005
• LogD (pH = 7.4): 2.8363116
• Log P: 2.8446074
• Molar Refractivity: 96.3153 cm^3
• Polarizability: 36.428 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.73
• LOG S: -3.31
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6