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

• ChemBase ID: 627106
• Molecular Formular: C17H20ClFN4OS
• Molecular Mass: 382.8833032
• Monoisotopic Mass: 382.10303818
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C(=O)c1sc(cc1)Cl)C2
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C17H20ClFN4OS/c18-16-3-2-15(25-16)17(24)22-5-1-6-23-14(11-22)8-13(20-23)10-21-7-4-12(19)9-21/h2-3,8,12H,1,4-7,9-11H2/t12-/m0/s1
• InChIKey: DUCQAPBIQUYKNF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{[5-(5-chlorothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine
• IUPAC Traditional name: (3S)-1-{[5-(5-chlorothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-fluoropyrrolidine
• Synonyms: 5-[(5-chloro-2-thienyl)carbonyl]-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: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5245695
• LogD (pH = 7.4): 2.07272
• Log P: 2.0869896
• Molar Refractivity: 107.2616 cm^3
• Polarizability: 36.611843 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.85
• LOG S: -2.72
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3