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

• ChemBase ID: 773512
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c12n(nc(c1)CN(Cc1ccc(F)cc1)C)CCCN(C(=O)CCOC)C2
• Canonical SMILES: COCCC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(13-16-4-6-17(21)7-5-16)14-18-12-19-15-24(20(26)8-11-27-2)9-3-10-25(19)22-18/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: IUPJUGUHJGYKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
• IUPAC Traditional name: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
• Synonyms: (4-fluorobenzyl){[5-(3-methoxypropanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04388259
• LogD (pH = 7.4): 1.2399964
• Log P: 1.3307678
• Molar Refractivity: 114.5515 cm^3
• Polarizability: 39.349438 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.07
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7