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

• ChemBase ID: 399590
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H28N6O/c1-2-24-10-7-20-18(24)14-23-8-4-9-25-17(13-23)11-16(22-25)12-21-19(26)15-5-3-6-15/h7,10-11,15H,2-6,8-9,12-14H2,1H3,(H,21,26)
• InChIKey: KBIGSRHYHSYCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6302447
• LogD (pH = 7.4): 0.57001066
• Log P: 0.66104394
• Molar Refractivity: 112.2129 cm^3
• Polarizability: 38.59979 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -3.11
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6