5-acetyl-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 790515
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H26N4O3/c1-12(22)20-7-4-8-21-14(10-20)9-16(19-21)17(23)18-15-6-3-5-13(15)11-24-2/h9,13,15H,3-8,10-11H2,1-2H3,(H,18,23)/t13-,15-/m1/s1
• InChIKey: OWXATYZWVNGBDR-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19432212
• LogD (pH = 7.4): -0.19432119
• Log P: -0.19432111
• Molar Refractivity: 101.6182 cm^3
• Polarizability: 34.41135 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.31
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4