1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 654009
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cn(nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)21-15-26(22(28)19-12-24-27(14-19)17(3)4)11-5-10-25(21)13-18-6-8-20(23)9-7-18/h6-9,12,14,16-17,21H,5,10-11,13,15H2,1-4H3
• InChIKey: ZRGFLQZCBIPGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(1-isopropylpyrazole-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0874296
• LogD (pH = 7.4): 2.8511496
• Log P: 3.5508058
• Molar Refractivity: 122.1595 cm^3
• Polarizability: 42.035732 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.48
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5