5-(2-fluorophenoxymethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 580629
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNC(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C18H20FN5O2/c1-12-8-21-24(10-12)13(2)9-20-18(25)16-7-14(22-23-16)11-26-17-6-4-3-5-15(17)19/h3-8,10,13H,9,11H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: AFVGNXVCIIFZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-[2-(4-methylpyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5264606
• LogD (pH = 7.4): 2.5185416
• Log P: 2.5266788
• Molar Refractivity: 106.9706 cm^3
• Polarizability: 35.50198 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.72
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7