1-(furan-3-carbonyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase ID: 488823
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C17H22N4O3/c1-2-4-14-11-15(19-18-14)17(23)21-7-3-6-20(8-9-21)16(22)13-5-10-24-12-13/h5,10-12H,2-4,6-9H2,1H3,(H,18,19)
• InChIKey: LHOVNFFINHWMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7678995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9001469
• LogD (pH = 7.4): 0.89847803
• Log P: 0.9002917
• Molar Refractivity: 90.6847 cm^3
• Polarizability: 33.262337 Å^3
• Polar Surface Area: 82.44 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: 0.05
• LOG S: -2.96
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4