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

• ChemBase ID: 849812
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCN(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O2/c1-3-28-14-13-26-20(15-17(2)23-26)21(27)25-10-4-9-24(11-12-25)16-18-5-7-19(22)8-6-18/h5-8,15H,3-4,9-14,16H2,1-2H3
• InChIKey: JJIXRFAXRCSPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1894032
• LogD (pH = 7.4): 1.6439973
• Log P: 1.8345565
• Molar Refractivity: 119.8388 cm^3
• Polarizability: 40.83029 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.01
• LOG S: -2.9
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7