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

• ChemBase ID: 504096
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncccc2)CCC1)C
• Canonical SMILES: O=C(c1ccccn1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S/c1-24(22,23)19-7-4-8-20-13(11-19)9-12(18-20)10-17-15(21)14-5-2-3-6-16-14/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,17,21)
• InChIKey: IIIUYUNXALLZOT-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-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• Synonyms: 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: 14.380893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0787342
• LogD (pH = 7.4): -1.0786896
• Log P: -1.078689
• Molar Refractivity: 99.6868 cm^3
• Polarizability: 34.38375 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: -0.6
• LOG S: -2.54
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3