4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 514478
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCc1c[nH]nc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H27FN4O/c1-15(2)19-14-24(9-7-17-11-22-23-12-17)10-8-20(26)25(19)13-16-3-5-18(21)6-4-16/h3-6,11-12,15,19H,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: BTHFAYSJZFBZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07687347
• LogD (pH = 7.4): 1.8426585
• Log P: 2.8626137
• Molar Refractivity: 101.7171 cm^3
• Polarizability: 38.569263 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.2
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6