4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 850758
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c25-19(16-5-1-6-17(13-16)24-11-3-8-21-24)22-9-4-12-26-18(14-22)15-23-10-2-7-20-23/h1-3,5-8,10-11,13,18H,4,9,12,14-15H2
• InChIKey: PEQADMVJTDWZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[3-(pyrazol-1-yl)benzoyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4876778
• LogD (pH = 7.4): 1.4878616
• Log P: 1.487864
• Molar Refractivity: 109.894 cm^3
• Polarizability: 37.655125 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -3.35
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4