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

• ChemBase ID: 566528
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H23FN4O/c22-18-8-6-16(7-9-18)21-17(12-24-25-21)13-26(15-20-5-3-11-27-20)14-19-4-1-2-10-23-19/h1-2,4,6-10,12,20H,3,5,11,13-15H2,(H,24,25)
• InChIKey: PGTBCIYDAWTHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8556324
• LogD (pH = 7.4): 3.244624
• Log P: 3.401466
• Molar Refractivity: 103.4569 cm^3
• Polarizability: 40.803333 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: 2.97
• LOG S: -2.1
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7