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

• ChemBase ID: 570379
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(=O)NCCC)ccn1
• Canonical SMILES: CCCNC(=O)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N6O/c1-2-4-17-14(22)11-20-8-6-18-15(20)13-9-12-10-16-5-3-7-21(12)19-13/h6,8-9,16H,2-5,7,10-11H2,1H3,(H,17,22)
• InChIKey: NLMQAWKYNQSRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.016865
• LogD (pH = 7.4): -1.3913102
• Log P: 0.05776435
• Molar Refractivity: 105.6405 cm^3
• Polarizability: 32.726276 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.28
• LOG S: -1.62
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5