3-{5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase ID: 484881
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C1CCCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCCC1
• InChI: InChI=1S/C17H28N4O2/c22-11-8-18-17(23)7-6-14-12-16-13-20(15-4-1-2-5-15)9-3-10-21(16)19-14/h12,15,22H,1-11,13H2,(H,18,23)
• InChIKey: IVOZUMOEEKUGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-{5-cyclopentyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-(5-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4489944
• LogD (pH = 7.4): -0.67482764
• Log P: 0.18850479
• Molar Refractivity: 101.1872 cm^3
• Polarizability: 34.739132 Å^3
• Polar Surface Area: 70.39 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: -0.09
• LOG S: -2.77
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6