5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 590019
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H26N4O3/c1-13(23)20-7-4-8-21-14(10-20)9-15(19-21)16(24)18-11-17(12-22)5-2-3-6-17/h9,22H,2-8,10-12H2,1H3,(H,18,24)
• InChIKey: IZYZBYSRPCCUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39505714
• LogD (pH = 7.4): -0.39505622
• Log P: -0.39505613
• Molar Refractivity: 101.4691 cm^3
• Polarizability: 34.34143 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.05
• LOG S: -2.05
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4