3-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide

• ChemBase ID: 767626
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CCC(=O)N
• Canonical SMILES: NC(=O)CCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O2/c18-16(23)6-11-20-7-3-10-22-15(13-20)12-14(19-22)4-5-17(24)21-8-1-2-9-21/h12H,1-11,13H2,(H2,18,23)
• InChIKey: OEOTVTOMGSQDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• IUPAC Traditional name: 3-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• Synonyms: 3-[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.049326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5739229
• LogD (pH = 7.4): -1.7997577
• Log P: -0.9385681
• Molar Refractivity: 103.5256 cm^3
• Polarizability: 35.341732 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.26
• LOG S: -1.86
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 6