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

• ChemBase ID: 413586
• Molecular Formular: C18H23ClN4OS
• Molecular Mass: 378.91942
• Monoisotopic Mass: 378.12811006
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1sc(cc1)Cl
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H23ClN4OS/c19-17-6-5-16(25-17)12-22-7-2-8-23-15(11-22)9-14(21-23)10-20-18(24)13-3-1-4-13/h5-6,9,13H,1-4,7-8,10-12H2,(H,20,24)
• InChIKey: AFMLSWPCCUMMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6719995
• LogD (pH = 7.4): 2.7441247
• Log P: 2.8087854
• Molar Refractivity: 111.1404 cm^3
• Polarizability: 38.78707 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: 1.32
• LOG S: -3.09
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5