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

• ChemBase ID: 522863
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncccc2O)CCC1)C
• Canonical SMILES: O=C(c1ncccc1O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O4S/c1-25(23,24)19-6-3-7-20-12(10-19)8-11(18-20)9-17-15(22)14-13(21)4-2-5-16-14/h2,4-5,8,21H,3,6-7,9-10H2,1H3,(H,17,22)
• InChIKey: OYCFERBBEQVZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5371175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7362157
• LogD (pH = 7.4): -0.96315515
• Log P: -0.7322543
• Molar Refractivity: 101.6677 cm^3
• Polarizability: 35.043575 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.2
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 3