N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 390514
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N(CCCc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24(14-8-11-17-9-4-2-5-10-17)21(25)20-15-18(22-23-20)16-26-19-12-6-3-7-13-19/h2-7,9-10,12-13,15H,8,11,14,16H2,1H3,(H,22,23)
• InChIKey: JQJRNZCUKWLIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-methyl-5-(phenoxymethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9057662
• LogD (pH = 7.4): 3.9049113
• Log P: 3.9057784
• Molar Refractivity: 103.1671 cm^3
• Polarizability: 39.048687 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.91
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8