1-({5-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 795601
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H26FN5O/c1-24(2)20(27)22-14-18-13-19-15-25(11-4-12-26(19)23-18)10-3-5-16-6-8-17(21)9-7-16/h3,5-9,13H,4,10-12,14-15H2,1-2H3,(H,22,27)/b5-3+
• InChIKey: IEFCVEWKXIWPKE-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3658532
• LogD (pH = 7.4): 1.3246514
• Log P: 1.7679228
• Molar Refractivity: 117.2907 cm^3
• Polarizability: 39.535126 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -3.05
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5