N-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase ID: 734399
• Molecular Formular: C18H22FN5O
• Molecular Mass: 343.3985832
• Monoisotopic Mass: 343.18083857
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)c1c(F)cncc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)c1ccncc1F
• InChI: InChI=1S/C18H22FN5O/c19-16-11-20-6-5-17(16)23-7-2-8-24-15(12-23)9-14(22-24)10-21-18(25)13-3-1-4-13/h5-6,9,11,13H,1-4,7-8,10,12H2,(H,21,25)
• InChIKey: FUMVKNYYJKRDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{[5-(3-fluoropyridin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-{[5-(3-fluoropyridin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5598286
• LogD (pH = 7.4): 1.1861637
• Log P: 1.2175401
• Molar Refractivity: 104.2312 cm^3
• Polarizability: 34.75393 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -2.16
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4