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

• ChemBase ID: 752485
• Molecular Formular: C21H27FN4
• Molecular Mass: 354.4642832
• Monoisotopic Mass: 354.2219751
• SMILES: c12n(nc(c1)CN1CC(c3c(F)cccc3)CC1)CCCN(C2)CC=C
• Canonical SMILES: C=CCN1CCCn2c(C1)cc(n2)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C21H27FN4/c1-2-9-24-10-5-11-26-19(16-24)13-18(23-26)15-25-12-8-17(14-25)20-6-3-4-7-21(20)22/h2-4,6-7,13,17H,1,5,8-12,14-16H2
• InChIKey: PVABDOBWWJPOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5302198
• LogD (pH = 7.4): 1.868178
• Log P: 2.9523332
• Molar Refractivity: 115.7852 cm^3
• Polarizability: 39.669685 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -2.7
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5