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

• ChemBase ID: 338519
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O2/c26-20(12-16-6-2-1-3-7-16)22-14-18-13-19-15-24(10-5-11-25(19)23-18)21(27)17-8-4-9-17/h1-3,6-7,13,17H,4-5,8-12,14-15H2,(H,22,26)
• InChIKey: GVLQUMXXNBBZCH-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)-2-phenylacetamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.0577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4625959
• LogD (pH = 7.4): 1.4626241
• Log P: 1.4626245
• Molar Refractivity: 114.6663 cm^3
• Polarizability: 39.782745 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -2.5
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5