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

• ChemBase ID: 663122
• Molecular Formular: C19H26FN5O2
• Molecular Mass: 375.4404432
• Monoisotopic Mass: 375.20705332
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)F
• InChI: InChI=1S/C19H26FN5O2/c1-23(2)19(26)21-11-16-10-17-13-24(7-4-8-25(17)22-16)12-14-9-15(20)5-6-18(14)27-3/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,21,26)
• InChIKey: ZVFYRDLHJBMQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(5-fluoro-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-fluoro-2-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-{[5-(5-fluoro-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: 14.506862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.055716686
• LogD (pH = 7.4): 0.946847
• Log P: 1.0003359
• Molar Refractivity: 113.4353 cm^3
• Polarizability: 38.57047 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.46
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5