1-[2-(3-hydroxypiperidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 852969
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H22N4O3/c1-11(20)17-6-3-7-19-12(9-17)8-14(16-19)15(22)18-5-2-4-13(21)10-18/h8,13,21H,2-7,9-10H2,1H3
• InChIKey: TYXITWQLXHLJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-hydroxypiperidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(3-hydroxypiperidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 1-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1628628
• LogD (pH = 7.4): -1.1628618
• Log P: -1.1628618
• Molar Refractivity: 92.5525 cm^3
• Polarizability: 30.680851 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.9
• LOG S: -0.27
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 1