2-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 769001
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c25-18-12-17(21-24(18)15-6-2-1-3-7-15)19(26)22-9-5-11-27-16(13-22)14-23-10-4-8-20-23/h1-4,6-8,10,12,16,21H,5,9,11,13-14H2
• InChIKey: RIYYHIFNGVCUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 2-phenyl-5-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-one
• Synonyms: 2-phenyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0110235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.064392805
• LogD (pH = 7.4): -0.7239069
• Log P: 0.47364834
• Molar Refractivity: 121.8393 cm^3
• Polarizability: 37.712803 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.38
• Polar Surface Area: 85.15 Å^2
• Rotatable Bonds: 4