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

• ChemBase ID: 462281
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)NCC(C)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(CNC(=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H25N5O3/c1-14(2)12-21-19(27)20(28)24-9-6-10-25-16(13-24)11-17(23-25)18(26)22-15-7-4-3-5-8-15/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: IGJQJPYNFNCKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methylpropyl)carbamoyl]carbonyl}-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-{[(2-methylpropyl)carbamoyl]carbonyl}-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-[(isobutylamino)(oxo)acetyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.357757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4761983
• LogD (pH = 7.4): 1.4761944
• Log P: 1.4761988
• Molar Refractivity: 117.9687 cm^3
• Polarizability: 39.88816 Å^3
• Polar Surface Area: 96.33 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: 1.78
• LOG S: -3.52
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5