2-methoxy-N-{[5-(quinolin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase ID: 832482
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-28-15-21(27)23-12-17-11-18-14-25(9-4-10-26(18)24-17)13-16-7-8-22-20-6-3-2-5-19(16)20/h2-3,5-8,11H,4,9-10,12-15H2,1H3,(H,23,27)
• InChIKey: BWYIXEXWXHCEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0368866
• LogD (pH = 7.4): 0.57229936
• Log P: 0.8850317
• Molar Refractivity: 118.6603 cm^3
• Polarizability: 42.52816 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -3.1
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6