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

• ChemBase ID: 730129
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c12n(nc(c1)CNC(=O)OCc1ccccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-16(2)13-23-9-6-10-24-19(14-23)11-18(22-24)12-21-20(25)26-15-17-7-4-3-5-8-17/h3-5,7-8,11,16H,6,9-10,12-15H2,1-2H3,(H,21,25)
• InChIKey: COPHDBVKZWARIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09970938
• LogD (pH = 7.4): 1.653693
• Log P: 2.7650928
• Molar Refractivity: 113.6534 cm^3
• Polarizability: 39.59424 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.21
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7