N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase ID: 782531
• Molecular Formular: C19H32N4O2S
• Molecular Mass: 380.54798
• Monoisotopic Mass: 380.22459728
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C19H32N4O2S/c1-16(2)7-5-8-17(3)9-12-22-10-6-11-23-19(15-22)13-18(21-23)14-20-26(4,24)25/h7,9,13,20H,5-6,8,10-12,14-15H2,1-4H3/b17-9+
• InChIKey: BFSCOQNCEVDBQY-RQZCQDPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• Synonyms: N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5384231
• LogD (pH = 7.4): 1.1803184
• Log P: 1.6930246
• Molar Refractivity: 120.1948 cm^3
• Polarizability: 42.138504 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.17
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7