1-({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 532712
• Molecular Formular: C17H29N5O2S
• Molecular Mass: 367.50946
• Monoisotopic Mass: 367.20419619
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CN(CC3)C/C=C/C)CCC1)C
• Canonical SMILES: C/C=C/CN1CCn2c(C1)cc(n2)CN1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H29N5O2S/c1-3-4-6-20-10-12-22-17(15-20)13-16(18-22)14-19-7-5-8-21(11-9-19)25(2,23)24/h3-4,13H,5-12,14-15H2,1-2H3/b4-3+
• InChIKey: ZALVYOSAMZTIHQ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-({5-[(2E)-but-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methanesulfonyl-1,4-diazepane
• Synonyms: 5-[(2E)-2-buten-1-yl]-2-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6499045
• LogD (pH = 7.4): -0.5198621
• Log P: -0.13925524
• Molar Refractivity: 113.057 cm^3
• Polarizability: 39.506264 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.41
• LOG S: -1.22
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4