1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 733840
• Molecular Formular: C20H29FN4
• Molecular Mass: 344.4694632
• Monoisotopic Mass: 344.23762517
• SMILES: c1([nH]nc(c1)CN1CCN(Cc2cc(F)ccc2)CCC1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H29FN4/c1-20(2,3)19-13-18(22-23-19)15-25-9-5-8-24(10-11-25)14-16-6-4-7-17(21)12-16/h4,6-7,12-13H,5,8-11,14-15H2,1-3H3,(H,22,23)
• InChIKey: HZNWCYPVPRLECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(3-fluorobenzyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8962617
• LogD (pH = 7.4): 2.6781712
• Log P: 3.5396101
• Molar Refractivity: 102.0538 cm^3
• Polarizability: 38.875877 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.26
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5