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

• ChemBase ID: 749736
• Molecular Formular: C15H26N4O3
• Molecular Mass: 310.39194
• Monoisotopic Mass: 310.20049071
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)CCOC
• Canonical SMILES: COCCN1CCCn2c(C1)cc(n2)CCC(=O)NCCO
• InChI: InChI=1S/C15H26N4O3/c1-22-10-8-18-6-2-7-19-14(12-18)11-13(17-19)3-4-15(21)16-5-9-20/h11,20H,2-10,12H2,1H3,(H,16,21)
• InChIKey: OKILGTWOEOOWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.199042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3521552
• LogD (pH = 7.4): -1.6599618
• Log P: -1.2131726
• Molar Refractivity: 95.8175 cm^3
• Polarizability: 32.50288 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.79
• LOG S: -1.25
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8