(oxan-2-ylmethyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 319500
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCC1OCCCC1
• Canonical SMILES: C1CCC(OC1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-2-6-17(7-3-1)18-9-11-19(12-10-18)22-20(15-24-25-22)14-23-16-21-8-4-5-13-26-21/h1-3,6-7,9-12,15,21,23H,4-5,8,13-14,16H2,(H,24,25)
• InChIKey: VVLGHBRRYIRMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxan-2-ylmethyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: (oxan-2-ylmethyl)({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2752731
• LogD (pH = 7.4): 2.6178675
• Log P: 4.379237
• Molar Refractivity: 105.7495 cm^3
• Polarizability: 43.559883 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.34
• LOG S: -4.4
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6