3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(3-chlorophenyl)urea

• ChemBase ID: 486336
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(Cl)ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H20ClN5O2/c1-12(24)22-6-3-7-23-16(11-22)9-15(21-23)10-19-17(25)20-14-5-2-4-13(18)8-14/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,19,20,25)
• InChIKey: AMHVMLHUVGJNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(3-chlorophenyl)urea
• IUPAC Traditional name: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(3-chlorophenyl)urea
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-(3-chlorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9156351
• LogD (pH = 7.4): 0.91566247
• Log P: 0.9156635
• Molar Refractivity: 107.8808 cm^3
• Polarizability: 36.19286 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.02
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3