{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 567595
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H28N4O/c1-17-5-6-20(12-18(17)2)23-21(13-25-26-23)15-27(16-22-4-3-11-28-22)14-19-7-9-24-10-8-19/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,25,26)
• InChIKey: IEVDVWVOUXIMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7570634
• LogD (pH = 7.4): 3.5197556
• Log P: 4.204135
• Molar Refractivity: 113.8451 cm^3
• Polarizability: 44.729225 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -3.23
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7