2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol

• ChemBase ID: 378560
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c12n(nc(c1)CN(CCO)C)CCCN(c1ncc(c3nc(no3)C)cc1)C2
• Canonical SMILES: OCCN(Cc1nn2c(c1)CN(CCC2)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C19H25N7O2/c1-14-21-19(28-23-14)15-4-5-18(20-11-15)25-6-3-7-26-17(13-25)10-16(22-26)12-24(2)8-9-27/h4-5,10-11,27H,3,6-9,12-13H2,1-2H3
• InChIKey: LDRWHBGYUDIYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethanol
• Synonyms: 2-[methyl({5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59309
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3566507
• LogD (pH = 7.4): 1.0578871
• Log P: 1.1948628
• Molar Refractivity: 129.588 cm^3
• Polarizability: 40.207172 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -1.65
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6