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

• ChemBase ID: 703727
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-2-23-9-5-6-14(23)11-20-18(24)16-10-13(21-22-16)12-25-17-8-4-3-7-15(17)19/h3-4,7-8,10,14H,2,5-6,9,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: GANBIUAUQWYFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.121371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60825735
• LogD (pH = 7.4): 1.1521276
• Log P: 1.9041134
• Molar Refractivity: 94.4971 cm^3
• Polarizability: 35.469074 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: 0.77
• LOG S: -2.38
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7