2-[(cyclopentylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 847752
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c12n(nc(c1)CNC(=O)C1CCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1CCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)17(24)21-8-5-9-22-15(12-21)10-14(19-22)11-18-16(23)13-6-3-4-7-13/h10,13H,3-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: PUIMBPOOUFBTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopentylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-[(cyclopentylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(cyclopentylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18663152
• LogD (pH = 7.4): 0.18665956
• Log P: 0.18665998
• Molar Refractivity: 103.0155 cm^3
• Polarizability: 35.03782 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.13
• LOG S: -3.05
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3