5-acetyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 607086
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)Cc1sccc1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14(2)11-23(13-19-15(3)6-9-27-19)20(26)18-10-17-12-22(16(4)25)7-5-8-24(17)21-18/h6,9-10,14H,5,7-8,11-13H2,1-4H3
• InChIKey: XNYNKYXQWMDDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4567537
• LogD (pH = 7.4): 2.4567547
• Log P: 2.4567547
• Molar Refractivity: 119.3369 cm^3
• Polarizability: 40.741318 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -3.21
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5