(3R)-1-({5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperazine

• ChemBase ID: 729573
• Molecular Formular: C20H27F2N5
• Molecular Mass: 375.4586864
• Monoisotopic Mass: 375.22345233
• SMILES: c12n(nc(c1)CN1C[C@H](NCC1)C)CCCN(C2)Cc1c(c(F)ccc1)F
• Canonical SMILES: C[C@H]1NCCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N5/c1-15-11-26(9-6-23-15)13-17-10-18-14-25(7-3-8-27(18)24-17)12-16-4-2-5-19(21)20(16)22/h2,4-5,10,15,23H,3,6-9,11-14H2,1H3/t15-/m1/s1
• InChIKey: HCQNNILHMZAAMI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperazine
• IUPAC Traditional name: (3R)-1-({5-[(2,3-difluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperazine
• Synonyms: 5-(2,3-difluorobenzyl)-2-{[(3R)-3-methyl-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.834805
• LogD (pH = 7.4): -0.060125936
• Log P: 2.0643308
• Molar Refractivity: 114.5181 cm^3
• Polarizability: 39.340126 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.95
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 4