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

• ChemBase ID: 725957
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H24N6O2/c1-12-7-17-15(19-12)10-21-4-3-5-22-14(9-21)6-13(20-22)8-18-16(23)11-24-2/h6-7H,3-5,8-11H2,1-2H3,(H,17,19)(H,18,23)
• InChIKey: RPELCFVMRSHDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5935187
• LogD (pH = 7.4): -1.2873089
• Log P: -1.1865563
• Molar Refractivity: 101.6123 cm^3
• Polarizability: 34.52924 Å^3
• Polar Surface Area: 88.07 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: -1.38
• LOG S: -1.75
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6