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

• ChemBase ID: 468834
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2c(onc2C)C)CCC1)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCc1cc2n(n1)CCCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-10-14(11(2)24-18-10)15(21)16-8-12-7-13-9-19(25(3,22)23)5-4-6-20(13)17-12/h7H,4-6,8-9H2,1-3H3,(H,16,21)
• InChIKey: AHZFDYMPSWUFMY-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)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: 3,5-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}isoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1574745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5514276
• LogD (pH = 7.4): -1.5513911
• Log P: -1.55139
• Molar Refractivity: 103.3989 cm^3
• Polarizability: 34.880306 Å^3
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.52
• LOG S: -2.75
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 3