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

• ChemBase ID: 336102
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(ncc1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1nccn1CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-2-18-21-7-10-24(18)14-19(27)22-12-16-11-17-13-25(8-4-9-26(17)23-16)20(28)15-5-3-6-15/h7,10-11,15H,2-6,8-9,12-14H2,1H3,(H,22,27)
• InChIKey: BLNJEWYSRIKZRR-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-(2-ethyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-ethylimidazol-1-yl)acetamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-ethyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75081956
• LogD (pH = 7.4): 0.056388013
• Log P: 0.23166618
• Molar Refractivity: 116.3624 cm^3
• Polarizability: 40.232925 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.91
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6