N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 853801
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCCNC(=O)c2c[nH]nc2c2ccccc2)ccc1OC
• InChI: InChI=1S/C21H23N3O3/c1-26-18-11-10-15(13-19(18)27-2)7-6-12-22-21(25)17-14-23-24-20(17)16-8-4-3-5-9-16/h3-5,8-11,13-14H,6-7,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: YAUSQVCYPHRZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.52714
• LogD (pH = 7.4): 3.5259728
• Log P: 3.5271823
• Molar Refractivity: 105.3797 cm^3
• Polarizability: 41.082203 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.72
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8