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

• ChemBase ID: 721027
• Molecular Formular: C13H17N5O3S2
• Molecular Mass: 355.43578
• Monoisotopic Mass: 355.07728143
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2ncsc2)CCC1)C
• Canonical SMILES: O=C(c1cscn1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C13H17N5O3S2/c1-23(20,21)17-3-2-4-18-11(7-17)5-10(16-18)6-14-13(19)12-8-22-9-15-12/h5,8-9H,2-4,6-7H2,1H3,(H,14,19)
• InChIKey: ILHSBSKBHMJNKC-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)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2022524
• LogD (pH = 7.4): -1.2022243
• Log P: -1.2022238
• Molar Refractivity: 97.0521 cm^3
• Polarizability: 33.166336 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: -0.36
• LOG S: -2.79
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3