N-{[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

• ChemBase ID: 851885
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC(C)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC(C)(C)C
• InChI: InChI=1S/C17H30N4O2/c1-17(2,3)6-9-20-7-5-8-21-15(12-20)10-14(19-21)11-18-16(22)13-23-4/h10H,5-9,11-13H2,1-4H3,(H,18,22)
• InChIKey: XHJAIODOBQUYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{[5-(3,3-dimethylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[5-(3,3-dimethylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.081321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8829681
• LogD (pH = 7.4): -0.11859475
• Log P: 0.9138692
• Molar Refractivity: 103.0237 cm^3
• Polarizability: 35.533405 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.23
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7