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

• ChemBase ID: 317760
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCCN1C(=O)CCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-2-8-22-9-5-12-24-17(15-22)13-16(21-24)14-20-18(25)6-3-10-23-11-4-7-19(23)26/h13H,2-12,14-15H2,1H3,(H,20,25)
• InChIKey: FMSARZGYMAXEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.511697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0046902
• LogD (pH = 7.4): -1.2671238
• Log P: -0.07257443
• Molar Refractivity: 112.9955 cm^3
• Polarizability: 39.01383 Å^3
• Polar Surface Area: 70.47 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: -0.37
• LOG S: -2.83
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8