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

• ChemBase ID: 597866
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: c12n(nc(c1)CNC(=O)c1c(Cl)cccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccccc1Cl)C1CCC1
• InChI: InChI=1S/C20H23ClN4O2/c21-18-8-2-1-7-17(18)19(26)22-12-15-11-16-13-24(9-4-10-25(16)23-15)20(27)14-5-3-6-14/h1-2,7-8,11,14H,3-6,9-10,12-13H2,(H,22,26)
• InChIKey: AIHBZUBQUOCGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0864751
• LogD (pH = 7.4): 2.086503
• Log P: 2.0865037
• Molar Refractivity: 115.4197 cm^3
• Polarizability: 39.640358 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: 1.48
• LOG S: -3.28
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4