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

• ChemBase ID: 676604
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H28N6O/c1-26-20-9-3-2-8-19(20)24-21(26)15-27-10-5-11-28-18(14-27)12-17(25-28)13-23-22(29)16-6-4-7-16/h2-3,8-9,12,16H,4-7,10-11,13-15H2,1H3,(H,23,29)
• InChIKey: RQQNJAHRIQEBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(1-methyl-1H-1,3-benzodiazol-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-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[(1-methyl-1H-benzimidazol-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: 14.098647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58524835
• LogD (pH = 7.4): 1.6473404
• Log P: 1.7089642
• Molar Refractivity: 123.42 cm^3
• Polarizability: 44.256084 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.42
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5