ethyl 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 617957
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H26N4O3/c1-3-24-17(23)13-6-4-8-20(11-13)16(22)15-10-14-12-19(2)7-5-9-21(14)18-15/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: NBXDIHIQYSPSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9624559
• LogD (pH = 7.4): 0.4150616
• Log P: 0.56650144
• Molar Refractivity: 102.5234 cm^3
• Polarizability: 34.711075 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -2.16
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4