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

• ChemBase ID: 614632
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H24FN5/c1-16-13-23-8-7-20(16)27-10-2-9-26(11-12-27)15-18-14-24-25-21(18)17-3-5-19(22)6-4-17/h3-8,13-14H,2,9-12,15H2,1H3,(H,24,25)
• InChIKey: CFEKYFIFEOPWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44242236
• LogD (pH = 7.4): 1.3504217
• Log P: 3.4885526
• Molar Refractivity: 107.567 cm^3
• Polarizability: 41.176853 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -3.85
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4