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

• ChemBase ID: 565682
• Molecular Formular: C20H24ClFN4O
• Molecular Mass: 390.8821632
• Monoisotopic Mass: 390.16226731
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H24ClFN4O/c21-18-6-2-7-19(22)17(18)13-25-8-3-9-26-16(12-25)10-15(24-26)11-23-20(27)14-4-1-5-14/h2,6-7,10,14H,1,3-5,8-9,11-13H2,(H,23,27)
• InChIKey: MKIDNWJYIMYNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.308899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1585085
• LogD (pH = 7.4): 2.6552763
• Log P: 2.87261
• Molar Refractivity: 115.307 cm^3
• Polarizability: 39.742977 Å^3
• Polar Surface Area: 50.16 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: 1.2
• LOG S: -3.07
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5