3-methyl-N-[2-(3-phenylpropoxy)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 418195
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)Nc2c(OCCCc3ccccc3)cccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-15-17(14-21-23-15)20(24)22-18-11-5-6-12-19(18)25-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: XWMYMCRNQNDQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(3-phenylpropoxy)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-methyl-N-[2-(3-phenylpropoxy)phenyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-methyl-N-[2-(3-phenylpropoxy)phenyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8005097
• LogD (pH = 7.4): 3.7992218
• Log P: 3.8007164
• Molar Refractivity: 100.3022 cm^3
• Polarizability: 37.233932 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.55
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7