N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 689842
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-16(2)20-14-21(25(4)23-20)22(26)24(3)15-17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h5-14,16H,15H2,1-4H3
• InChIKey: SUCUWQGQCDDDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N,2-dimethyl-N-[(4-phenoxyphenyl)methyl]pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N,1-dimethyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.218678
• LogD (pH = 7.4): 4.218751
• Log P: 4.218752
• Molar Refractivity: 118.357 cm^3
• Polarizability: 40.78366 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.66
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6