N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 442403
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C27H31N3O2/c1-19-15-20(2)30(28-19)25-8-4-7-23(16-25)27(31)29(24-11-12-24)17-21-9-13-26(14-10-21)32-18-22-5-3-6-22/h4,7-10,13-16,22,24H,3,5-6,11-12,17-18H2,1-2H3
• InChIKey: GGVBRGYGDPSXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9441867
• LogD (pH = 7.4): 4.945484
• Log P: 4.9455004
• Molar Refractivity: 127.8627 cm^3
• Polarizability: 49.157715 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.61
• LOG S: -7.49
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8