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

• ChemBase ID: 377642
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCCC1CCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCCC1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-25-15-19(24)20-13-17-12-18-14-22(10-5-11-23(18)21-17)9-4-8-16-6-2-3-7-16/h12,16H,2-11,13-15H2,1H3,(H,20,24)
• InChIKey: MXOCCCNTAJLFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.270727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1664271
• LogD (pH = 7.4): 0.6076704
• Log P: 1.4838022
• Molar Refractivity: 110.5494 cm^3
• Polarizability: 38.487125 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.11
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8