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

• ChemBase ID: 766116
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c1-2-23-8-4-6-15(23)11-20-18(24)17-10-14(21-22-17)12-25-16-7-3-5-13(19)9-16/h3,5,7,9-10,15H,2,4,6,8,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KFFZFSFUJIMDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.121419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60825807
• LogD (pH = 7.4): 1.1521269
• Log P: 1.9041312
• Molar Refractivity: 94.4971 cm^3
• Polarizability: 35.468742 Å^3
• Polar Surface Area: 70.25 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: 0.87
• LOG S: -2.47
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7