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

• ChemBase ID: 416610
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)18-12-24(20(27)17-10-14(3)22-23-17)9-8-19(26)25(18)11-15-4-6-16(21)7-5-15/h4-7,10,13,18H,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: FRVIANLRQLLJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9817361
• LogD (pH = 7.4): 1.9804026
• Log P: 1.9819194
• Molar Refractivity: 101.7602 cm^3
• Polarizability: 38.082386 Å^3
• Polar Surface Area: 69.3 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: 1.22
• LOG S: -2.96
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4