N-[4-(1H-pyrazol-1-yl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 736031
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-19(22-16-4-6-17(7-5-16)25-12-2-9-21-25)23-10-3-13-27-18(14-23)15-24-11-1-8-20-24/h1-2,4-9,11-12,18H,3,10,13-15H2,(H,22,26)
• InChIKey: HDORQQVDTMFMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5412024
• LogD (pH = 7.4): 1.5413862
• Log P: 1.5413886
• Molar Refractivity: 114.3553 cm^3
• Polarizability: 38.99814 Å^3
• Polar Surface Area: 77.21 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: 0.79
• LOG S: -2.55
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4