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

• ChemBase ID: 640819
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc3c(o2)ccc(c3)C)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-12-4-5-16-15(8-12)19-17(25-16)18-10-13-9-14-11-21(26(2,23)24)6-3-7-22(14)20-13/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,19)
• InChIKey: CPOKXNLBEZPCPC-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)-5-methyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-benzoxazol-2-amine
• Synonyms: 5-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-benzoxazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.146687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6958007
• LogD (pH = 7.4): 0.6958107
• Log P: 0.69588584
• Molar Refractivity: 109.614 cm^3
• Polarizability: 38.773083 Å^3
• Polar Surface Area: 93.26 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: 1.59
• LOG S: -3.29
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 3