2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase ID: 598812
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n12nc(cc1CNCCC2)CNC(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N5O2/c1-3-16-17(6-5-13(2)21-16)25-12-18(24)20-10-14-9-15-11-19-7-4-8-23(15)22-14/h5-6,9,19H,3-4,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: IEIJPGRKGUTNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• Synonyms: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4440467
• LogD (pH = 7.4): -1.2179668
• Log P: 0.05648488
• Molar Refractivity: 105.9934 cm^3
• Polarizability: 36.7023 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.35
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6