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

• ChemBase ID: 580561
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: c12n(nc(c1)CNC(=O)OCCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3/c1-4-5-9-24-15(22)17-11-13-10-14-12-20(16(23)19(2)3)7-6-8-21(14)18-13/h10H,4-9,11-12H2,1-3H3,(H,17,22)
• InChIKey: OREZGSHYCQKABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• IUPAC Traditional name: butyl N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• Synonyms: butyl ({5-[(dimethylamino)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46088827
• LogD (pH = 7.4): 0.46091613
• Log P: 0.46091658
• Molar Refractivity: 101.9115 cm^3
• Polarizability: 34.645798 Å^3
• Polar Surface Area: 79.7 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: 1.15
• LOG S: -2.64
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6