1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 531822
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCN(CC1)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C21H24FN5/c22-20-5-6-21(27-11-2-8-24-27)19(14-20)17-26-10-3-9-25(12-13-26)16-18-4-1-7-23-15-18/h1-2,4-8,11,14-15H,3,9-10,12-13,16-17H2
• InChIKey: JHYHELLGXWNDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5207426
• LogD (pH = 7.4): 1.2332269
• Log P: 2.557043
• Molar Refractivity: 106.55 cm^3
• Polarizability: 40.962234 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -0.93
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5