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

• ChemBase ID: 712033
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H20FN5O2/c1-25(10-14-8-17(23-21-14)12-5-6-12)19(26)18-9-15(22-24-18)11-27-16-4-2-3-13(20)7-16/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: KAGIZUHQOWJXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.080927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3241036
• LogD (pH = 7.4): 2.3233533
• Log P: 2.324237
• Molar Refractivity: 99.5358 cm^3
• Polarizability: 36.613384 Å^3
• Polar Surface Area: 86.9 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: 2.31
• LOG S: -5.89
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 7