4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 556315
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H27N5O2/c25-19(17-12-20-22-18(17)15-6-2-1-3-7-15)23-9-5-11-26-16(13-23)14-24-10-4-8-21-24/h4,8,10,12,15-16H,1-3,5-7,9,11,13-14H2,(H,20,22)
• InChIKey: OJKAYWOQUNVRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.187499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9508622
• LogD (pH = 7.4): 1.9510286
• Log P: 1.9511019
• Molar Refractivity: 111.0134 cm^3
• Polarizability: 37.655437 Å^3
• Polar Surface Area: 76.04 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: 1.46
• LOG S: -3.05
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4