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

• ChemBase ID: 516309
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c12n(nc(c1)CNC(=O)C(CC(C)C)O)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CC(CC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)9-17(24)18(25)20-11-15-10-16-12-22(7-4-8-23(16)21-15)19(26)14-5-3-6-14/h10,13-14,17,24H,3-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: XNNWTRGEQJHYJJ-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-hydroxy-4-methylpentanamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-methylpentanamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-hydroxy-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6338824
• LogD (pH = 7.4): 0.63390934
• Log P: 0.6339111
• Molar Refractivity: 109.8141 cm^3
• Polarizability: 38.20601 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.42
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6