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

• ChemBase ID: 702432
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5O/c1-2-8-24-9-3-10-25-18(14-24)11-17(23-25)13-22-19(26)21-12-15-4-6-16(20)7-5-15/h4-7,11H,2-3,8-10,12-14H2,1H3,(H2,21,22,26)
• InChIKey: SSRRIMABWDEZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1184433
• LogD (pH = 7.4): 0.6191257
• Log P: 1.8136615
• Molar Refractivity: 111.348 cm^3
• Polarizability: 37.868206 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -3.15
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6