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

• ChemBase ID: 779811
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(C2)CCOCC
• Canonical SMILES: CCOCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H32N4O3/c1-2-26-13-12-21-8-3-9-23-17(15-21)14-16(20-23)4-5-19(25)22-10-6-18(24)7-11-22/h14,18,24H,2-13,15H2,1H3
• InChIKey: AFWNFCOVAOODRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7742138
• LogD (pH = 7.4): -1.0785891
• Log P: -0.624527
• Molar Refractivity: 112.8948 cm^3
• Polarizability: 39.124523 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 7