(oxolan-2-ylmethyl)({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine

• ChemBase ID: 337679
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(nccc1)Cc1ccc(CN(Cc2ncccc2)CC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccn1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-2-11-23-21(5-1)17-25(18-22-6-3-14-27-22)15-19-7-9-20(10-8-19)16-26-13-4-12-24-26/h1-2,4-5,7-13,22H,3,6,14-18H2
• InChIKey: OOOQVAFYIYZBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)({[4-(pyrazol-1-ylmethyl)phenyl]methyl})(pyridin-2-ylmethyl)amine
• Synonyms: 1-[4-(1H-pyrazol-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4589984
• LogD (pH = 7.4): 2.8940105
• Log P: 3.0738373
• Molar Refractivity: 118.3049 cm^3
• Polarizability: 41.572365 Å^3
• Polar Surface Area: 43.18 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: 2.03
• LOG S: -1.27
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8