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

• ChemBase ID: 712019
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)F)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H25FN4O2/c1-14-10-16(22)6-7-19(14)20(27)23-12-17-11-18-13-25(8-3-9-26(18)24-17)21(28)15-4-2-5-15/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H,23,27)
• InChIKey: JLHGFLUXIOMKRG-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)-4-fluoro-2-methylbenzamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-fluoro-2-methylbenzamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-fluoro-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1385536
• LogD (pH = 7.4): 2.138582
• Log P: 2.1385825
• Molar Refractivity: 115.8725 cm^3
• Polarizability: 39.1898 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: 2.5
• LOG S: -4.14
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4