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

• ChemBase ID: 653816
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-17-7-8-18(27-17)19(25)21-12-15-11-16-13-23(9-4-10-24(16)22-15)20(26)14-5-3-6-14/h7-8,11,14H,2-6,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: YSJVJVFJGCOFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethylthiophene-2-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethylthiophene-2-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-ethylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4857414
• LogD (pH = 7.4): 2.4857695
• Log P: 2.48577
• Molar Refractivity: 117.0851 cm^3
• Polarizability: 40.030544 Å^3
• Polar Surface Area: 67.23 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: 2.14
• LOG S: -3.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5