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

• ChemBase ID: 627532
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C17H28N4OS/c1-23-10-4-8-20-7-3-9-21-16(13-20)11-15(19-21)12-18-17(22)14-5-2-6-14/h11,14H,2-10,12-13H2,1H3,(H,18,22)
• InChIKey: SPRXNQDEWMFUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.367164
• LogD (pH = 7.4): 0.39960012
• Log P: 1.4096267
• Molar Refractivity: 107.5105 cm^3
• Polarizability: 37.169323 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.26
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7