2-(1H-pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-oxazepane

• ChemBase ID: 531476
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n1n2c(cc1CN1CC(Cn3nccc3)OCCC1)CNCC2
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6O/c1-3-18-21(6-1)13-16-12-20(5-2-8-23-16)11-14-9-15-10-17-4-7-22(15)19-14/h1,3,6,9,16-17H,2,4-5,7-8,10-13H2
• InChIKey: SAIRLPFGIPYAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-oxazepane
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-oxazepane
• Synonyms: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5947866
• LogD (pH = 7.4): -0.6769028
• Log P: -0.13839318
• Molar Refractivity: 110.7409 cm^3
• Polarizability: 34.082302 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -1.52
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 4