N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 790847
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cnccc2)CCC1)C
• Canonical SMILES: O=C(c1cccnc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)19-6-3-7-20-14(11-19)8-13(18-20)10-17-15(21)12-4-2-5-16-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,17,21)
• InChIKey: LYYBOTKYRIJJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4696418
• LogD (pH = 7.4): -1.4646043
• Log P: -1.4645394
• Molar Refractivity: 100.0588 cm^3
• Polarizability: 34.379036 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -2.73
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3