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

• ChemBase ID: 773221
• Molecular Formular: C18H21ClFN5O
• Molecular Mass: 377.8436432
• Monoisotopic Mass: 377.14186622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H21ClFN5O/c19-13-7-16(20)17(21-9-13)24-5-2-6-25-15(11-24)8-14(23-25)10-22-18(26)12-3-1-4-12/h7-9,12H,1-6,10-11H2,(H,22,26)
• InChIKey: XKLKFYCKIXBYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4158747
• LogD (pH = 7.4): 2.4160395
• Log P: 2.4160423
• Molar Refractivity: 109.3495 cm^3
• Polarizability: 36.690006 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: 1.14
• LOG S: -2.93
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4