N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3-hydroxypiperidin-1-yl)acetamide

• ChemBase ID: 389106
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: c12n(nc(c1)CNC(=O)CN1CC(O)CCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H31N5O3/c26-18-6-2-7-23(13-18)14-19(27)21-11-16-10-17-12-24(8-3-9-25(17)22-16)20(28)15-4-1-5-15/h10,15,18,26H,1-9,11-14H2,(H,21,27)
• InChIKey: NRLSQHIRHJJAAU-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-(3-hydroxypiperidin-1-yl)acetamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3-hydroxypiperidin-1-yl)acetamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(3-hydroxypiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2459517
• LogD (pH = 7.4): -0.8599808
• Log P: -0.7047543
• Molar Refractivity: 116.8769 cm^3
• Polarizability: 40.851078 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.77
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5