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

• ChemBase ID: 682952
• Molecular Formular: C20H21FN4OS
• Molecular Mass: 384.4703432
• Monoisotopic Mass: 384.14201053
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C20H21FN4OS/c21-17-5-2-1-4-15(17)13-24-7-3-8-25(10-9-24)20(26)19-12-18(22-23-19)16-6-11-27-14-16/h1-2,4-6,11-12,14H,3,7-10,13H2,(H,22,23)
• InChIKey: RFCVYECHJMPAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6190486
• LogD (pH = 7.4): 2.9445517
• Log P: 3.0831954
• Molar Refractivity: 106.1092 cm^3
• Polarizability: 40.678738 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: 1.75
• LOG S: -3.5
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4