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

• ChemBase ID: 365728
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(C(=O)C)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13(25)15-4-6-16(7-5-15)21-19(27)20-11-17-10-18-12-23(14(2)26)8-3-9-24(18)22-17/h4-7,10H,3,8-9,11-12H2,1-2H3,(H2,20,21,27)
• InChIKey: FTPDCCGTFWHWPL-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-(4-acetylphenyl)urea
• IUPAC Traditional name: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-acetylphenyl)urea
• Synonyms: N-(4-acetylphenyl)-N'-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.13073511
• Log P: -0.13073368
• Molar Refractivity: 113.4788 cm^3
• Polarizability: 38.03969 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.978855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13076203

供应商提供(Chembridge)

• Log P: 0.2
• LOG S: -3.37
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2