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

• ChemBase ID: 410783
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)F)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H23FN4O2/c21-16-7-5-14(6-8-16)19(26)22-12-17-11-18-13-24(9-2-10-25(18)23-17)20(27)15-3-1-4-15/h5-8,11,15H,1-4,9-10,12-13H2,(H,22,26)
• InChIKey: DLQWDELAVVZAAC-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-fluorobenzamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-fluorobenzamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6251323
• LogD (pH = 7.4): 1.6251607
• Log P: 1.625161
• Molar Refractivity: 110.8313 cm^3
• Polarizability: 37.4306 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: 2.04
• LOG S: -3.64
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4