2-[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase ID: 700641
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C25H25N3O/c1-28(18-24(29)21-10-6-3-7-11-21)17-23-16-26-27-25(23)22-14-12-20(13-15-22)19-8-4-2-5-9-19/h2-16,24,29H,17-18H2,1H3,(H,26,27)
• InChIKey: CTMZIJYDQLYSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1-phenylethanol
• Synonyms: 2-[{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9150293
• LogD (pH = 7.4): 3.5953345
• Log P: 4.9932656
• Molar Refractivity: 118.7636 cm^3
• Polarizability: 48.331657 Å^3
• Polar Surface Area: 52.15 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: 4.81
• LOG S: -4.3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7