5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 711107
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H26N6O2/c1-15(2)11-17-12-20(25-24-17)22(30)27-9-6-10-28-18(14-27)13-19(26-28)21(29)23-16-7-4-3-5-8-16/h3-5,7-8,12-13,15H,6,9-11,14H2,1-2H3,(H,23,29)(H,24,25)
• InChIKey: ZYNDIVBAGBINBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4972823
• LogD (pH = 7.4): 2.4955149
• Log P: 2.4974213
• Molar Refractivity: 128.3141 cm^3
• Polarizability: 42.935493 Å^3
• Polar Surface Area: 95.91 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: 2.64
• LOG S: -4.42
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5