3-(2-amino-1,3-thiazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one

• ChemBase ID: 564828
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: c12c(CN(C2)C(=O)CCc2nc(sc2)N)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C18H18FN5OS/c19-14-3-1-12(2-4-14)8-24-16-10-23(9-13(16)7-21-24)17(25)6-5-15-11-26-18(20)22-15/h1-4,7,11H,5-6,8-10H2,(H2,20,22)
• InChIKey: CKIOHICCDAEAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
• Synonyms: 4-{3-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.713574
• LogD (pH = 7.4): 1.7739121
• Log P: 1.7747418
• Molar Refractivity: 109.3176 cm^3
• Polarizability: 36.40482 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -2.91
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5