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

• ChemBase ID: 559178
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-5-2-8-17(11-15)20(26)22-13-18-12-19-14-24(9-4-10-25(19)23-18)21(27)16-6-3-7-16/h2,5,8,11-12,16H,3-4,6-7,9-10,13-14H2,1H3,(H,22,26)
• InChIKey: JWOTUYQCVJEZJB-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)-3-methylbenzamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylbenzamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9958518
• LogD (pH = 7.4): 1.9958801
• Log P: 1.9958805
• Molar Refractivity: 115.6561 cm^3
• Polarizability: 39.492077 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4