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

• ChemBase ID: 769551
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C22H25N3O2/c1-25(15-21-16-26-11-12-27-21)14-20-13-23-24-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-16H2,1H3,(H,23,24)
• InChIKey: QPAOOSGTWWDETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)(methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)(methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.4735565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9907553
• LogD (pH = 7.4): 2.7633708
• Log P: 3.6934187
• Molar Refractivity: 107.9767 cm^3
• Polarizability: 44.19202 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -2.43