N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 522560
• Molecular Formular: C17H19ClFN3O
• Molecular Mass: 335.8036632
• Monoisotopic Mass: 335.12006814
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H19ClFN3O/c1-11(2)22-9-12(8-20-22)17(23)21(13-6-7-13)10-14-15(18)4-3-5-16(14)19/h3-5,8-9,11,13H,6-7,10H2,1-2H3
• InChIKey: FUXZXCSELFYEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4092536
• LogD (pH = 7.4): 3.4092653
• Log P: 3.4092655
• Molar Refractivity: 99.8456 cm^3
• Polarizability: 33.23594 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.03
• LOG S: -3.38
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5