N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 499746
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-12(8-14-9-13(2)20-21-14)19-18(24)17-10-15(22-23-17)11-25-16-6-4-3-5-7-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: ZUCVOUUWKQLLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7795324
• LogD (pH = 7.4): 1.7727665
• Log P: 1.7809626
• Molar Refractivity: 96.355 cm^3
• Polarizability: 35.7871 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.46
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7