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

• ChemBase ID: 638044
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c12n(nc(c1)CNC(=O)OCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-9-24-17(23)18-11-14-10-15-12-20(7-4-8-21(15)19-14)16(22)13-5-3-6-13/h10,13H,2-9,11-12H2,1H3,(H,18,23)
• InChIKey: ZIVYVLAOOVACPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1268777
• LogD (pH = 7.4): 1.1269057
• Log P: 1.1269062
• Molar Refractivity: 100.8406 cm^3
• Polarizability: 34.60853 Å^3
• Polar Surface Area: 76.46 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: 1.09
• LOG S: -2.57
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6