5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 694811
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C(CC(C)C)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)O)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-18(25)20(27)23-9-6-10-24-16(13-23)12-17(22-24)19(26)21-15-7-4-3-5-8-15/h3-5,7-8,12,14,18,25H,6,9-11,13H2,1-2H3,(H,21,26)
• InChIKey: PDPROAZZEAEUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8611939
• LogD (pH = 7.4): 1.8611907
• Log P: 1.8611944
• Molar Refractivity: 115.5804 cm^3
• Polarizability: 39.284058 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.37
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5