(3S)-1-{[5-(2-ethoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine

• ChemBase ID: 443017
• Molecular Formular: C16H27FN4O
• Molecular Mass: 310.4101832
• Monoisotopic Mass: 310.21688972
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)CCOCC
• Canonical SMILES: CCOCCN1CCCn2c(C1)cc(n2)CN1CC[C@@H](C1)F
• InChI: InChI=1S/C16H27FN4O/c1-2-22-9-8-19-5-3-6-21-16(13-19)10-15(18-21)12-20-7-4-14(17)11-20/h10,14H,2-9,11-13H2,1H3/t14-/m0/s1
• InChIKey: QCETVXBNMZHGBP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{[5-(2-ethoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine
• IUPAC Traditional name: (3S)-1-{[5-(2-ethoxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine
• Synonyms: 5-(2-ethoxyethyl)-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8036711
• LogD (pH = 7.4): 0.20349878
• Log P: 0.6328313
• Molar Refractivity: 97.2574 cm^3
• Polarizability: 32.977276 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.22
• LOG S: -0.27
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6