2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 437664
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(nn2c(c1)CN(C(=O)COCCCC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CCCCOCC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-3-11-25-14-17(23)21-9-6-10-22-15(13-21)12-16(19-22)18(24)20-7-4-5-8-20/h12H,2-11,13-14H2,1H3
• InChIKey: FONPGPATZRYBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 5-(butoxyacetyl)-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.7668
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61724967
• LogD (pH = 7.4): 0.61725056
• Log P: 0.61725056
• Molar Refractivity: 106.917 cm^3
• Polarizability: 36.24401 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.19
• LOG S: -3.21
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6