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

• ChemBase ID: 362314
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24FN5/c22-19-6-3-5-17(13-19)21-18(14-24-25-21)15-26-9-4-10-27(12-11-26)16-20-7-1-2-8-23-20/h1-3,5-8,13-14H,4,9-12,15-16H2,(H,24,25)
• InChIKey: HPVYKVKKPVBIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13733535
• LogD (pH = 7.4): 1.6100848
• Log P: 2.889956
• Molar Refractivity: 106.1177 cm^3
• Polarizability: 41.652927 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -1.0
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5