N-({5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 456810
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cn(nc1)CC
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H26N6O2/c1-3-22-11-14(8-19-22)10-21-5-4-6-23-16(12-21)7-15(20-23)9-18-17(24)13-25-2/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,18,24)
• InChIKey: XHFCKRIYNWUVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3817515
• LogD (pH = 7.4): -0.78834957
• Log P: -0.4879549
• Molar Refractivity: 118.391 cm^3
• Polarizability: 36.3517 Å^3
• Polar Surface Area: 77.21 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: -1.6
• LOG S: -1.67
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 7