1-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 611180
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)19-13-25(20(26)18-11-15(3)22-23-18)10-4-9-24(19)12-16-5-7-17(21)8-6-16/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: LMFGVLXZMXELGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(5-methyl-2H-pyrazole-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.852785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22313057
• LogD (pH = 7.4): 1.9875437
• Log P: 2.6052225
• Molar Refractivity: 102.2451 cm^3
• Polarizability: 38.36069 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.51
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4