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

• ChemBase ID: 318444
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-6-7-18(25-14)13-22-8-3-9-23-17(12-22)10-16(21-23)11-20-19(24)15-4-2-5-15/h6-7,10,15H,2-5,8-9,11-13H2,1H3,(H,20,24)
• InChIKey: LSKAQMXEWDLQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(5-methylthiophen-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-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[(5-methyl-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: 14.0914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37117264
• LogD (pH = 7.4): 2.11014
• Log P: 2.6846056
• Molar Refractivity: 112.232 cm^3
• Polarizability: 38.594837 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: 1.13
• LOG S: -2.78
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5