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

• ChemBase ID: 765653
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(ncc2)OC)CCC1)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-25-15-8-12(4-5-17-15)16(22)18-10-13-9-14-11-20(26(2,23)24)6-3-7-21(14)19-13/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,22)
• InChIKey: WWOZPXDTPNJKML-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)-2-methoxypyridine-4-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• Synonyms: 2-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6109495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0278085
• LogD (pH = 7.4): -1.0277541
• Log P: -1.0277531
• Molar Refractivity: 106.8355 cm^3
• Polarizability: 36.9326 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.88
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4