N-butyl-N-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 316696
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: n1(nccc1C)CCC(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCn1nccc1C)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O/c1-3-4-12-21(14-16-7-5-6-8-17(16)19)18(23)10-13-22-15(2)9-11-20-22/h5-9,11H,3-4,10,12-14H2,1-2H3
• InChIKey: ZVNVWZZIAXHKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-fluorophenyl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-butyl-N-[(2-fluorophenyl)methyl]-3-(5-methylpyrazol-1-yl)propanamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1467624
• LogD (pH = 7.4): 3.147142
• Log P: 3.147147
• Molar Refractivity: 101.2133 cm^3
• Polarizability: 34.086277 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.6
• LOG S: -4.59
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8