N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 459538
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24-19(16-9-4-3-5-10-16)15-18(23-24)21(25)22-14-8-12-17-11-6-7-13-20(17)26-2/h3-7,9-11,13,15H,8,12,14H2,1-2H3,(H,22,25)
• InChIKey: VCDVBFNDNQINIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7285295
• LogD (pH = 7.4): 3.7285306
• Log P: 3.728531
• Molar Refractivity: 114.01 cm^3
• Polarizability: 40.336864 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.36
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7