1-({5-[(5-hydroxy-2-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 829364
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)O
• InChI: InChI=1S/C19H27N5O3/c1-22(2)19(26)20-11-15-10-16-13-23(7-4-8-24(16)21-15)12-14-9-17(25)5-6-18(14)27-3/h5-6,9-10,25H,4,7-8,11-13H2,1-3H3,(H,20,26)
• InChIKey: XYADLJMTSWUJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57302564
• LogD (pH = 7.4): 0.4891806
• Log P: 0.5540686
• Molar Refractivity: 115.1998 cm^3
• Polarizability: 39.4976 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.36
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5