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

• ChemBase ID: 704369
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)NCc1c(C)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1ccccc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-3-4-7-16(14)11-20-19(26)21-12-17-10-18-13-23(15(2)25)8-5-9-24(18)22-17/h3-4,6-7,10H,5,8-9,11-13H2,1-2H3,(H2,20,21,26)
• InChIKey: YJASLFYVWMMTOZ-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-[(2-methylphenyl)methyl]urea
• IUPAC Traditional name: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(2-methylphenyl)methyl]urea
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-(2-methylbenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5319165
• LogD (pH = 7.4): 0.5319445
• Log P: 0.5319449
• Molar Refractivity: 111.1714 cm^3
• Polarizability: 37.894966 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -2.16
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4