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

• ChemBase ID: 600078
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: c12n(nc(c1)CNC(=O)NCc1cc(F)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)13-25-7-4-8-26-19(14-25)10-18(24-26)12-23-20(27)22-11-16-5-3-6-17(21)9-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H2,22,23,27)
• InChIKey: BGOWDTBYFYHKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.8196 cm^3
• Polarizability: 39.70506 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.065993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6861761
• LogD (pH = 7.4): 1.0672247
• Log P: 2.1786342

供应商提供(Chembridge)

• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.55