1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase ID: 433812
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1([nH]nc(c1)CN1CCN(C(=O)c2occc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H26N4O2/c1-18(2,3)16-12-14(19-20-16)13-21-7-5-8-22(10-9-21)17(23)15-6-4-11-24-15/h4,6,11-12H,5,7-10,13H2,1-3H3,(H,19,20)
• InChIKey: AAFXEKMBMZRLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(furan-2-carbonyl)-1,4-diazepane
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2280132
• LogD (pH = 7.4): 1.798415
• Log P: 1.8137506
• Molar Refractivity: 94.5574 cm^3
• Polarizability: 35.573647 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.29
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4