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

• ChemBase ID: 517057
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C18H22N4O4/c1-12-10-19-17(23)6-7-22(12)18(24)16-8-13(20-21-16)11-26-15-5-3-4-14(9-15)25-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GTUDOQULUVSOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0781145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6671714
• LogD (pH = 7.4): 0.66629577
• Log P: 0.6671839
• Molar Refractivity: 95.6144 cm^3
• Polarizability: 36.195286 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.57
• LOG S: -1.78
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5