N-[2-(4-fluorophenyl)ethyl]-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 564371
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-2-4-19-13-20(25-24-19)21(27)26(15-17-5-3-11-23-14-17)12-10-16-6-8-18(22)9-7-16/h3,5-9,11,13-14H,2,4,10,12,15H2,1H3,(H,24,25)
• InChIKey: BPRNINBKBNPBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-5-propyl-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-3-propyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.763624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.362128
• LogD (pH = 7.4): 3.431694
• Log P: 3.434535
• Molar Refractivity: 104.3538 cm^3
• Polarizability: 38.888218 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.64
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8