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

• ChemBase ID: 322675
• Molecular Formular: C18H22F3N5O
• Molecular Mass: 381.3953896
• Monoisotopic Mass: 381.17764501
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H22F3N5O/c1-24(2)18(27)22-9-13-8-14-11-25(4-3-5-26(14)23-13)10-12-6-15(19)17(21)16(20)7-12/h6-8H,3-5,9-11H2,1-2H3,(H,22,27)
• InChIKey: FZMZWQFVRFKTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28512388
• LogD (pH = 7.4): 1.2201287
• Log P: 1.443411
• Molar Refractivity: 107.4049 cm^3
• Polarizability: 35.51838 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -2.48
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4