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

• ChemBase ID: 647446
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H19FN4O3/c1-11-9-19-16(23)6-7-22(11)17(24)14-8-12(20-21-14)10-25-15-5-3-2-4-13(15)18/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: YUDLSVGBHNERII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9675446
• LogD (pH = 7.4): 0.96666884
• Log P: 0.9675571
• Molar Refractivity: 89.3676 cm^3
• Polarizability: 33.390457 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.36
• LOG S: -1.87
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4