3-[5-(4-hydroxybutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase ID: 464500
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(C2)CCCCO
• Canonical SMILES: OCCCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H32N4O3/c24-13-2-1-8-21-9-3-10-23-17(15-21)14-16(20-23)4-5-19(26)22-11-6-18(25)7-12-22/h14,18,24-25H,1-13,15H2
• InChIKey: YLFCXJAVVVEISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-hydroxybutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(4-hydroxybutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
• Synonyms: 1-{3-[5-(4-hydroxybutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.540225
• LogD (pH = 7.4): -1.7733012
• Log P: -1.047139
• Molar Refractivity: 112.905 cm^3
• Polarizability: 39.053432 Å^3
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.52
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 7