5-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexanecarbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 538502
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)CCC2)C(=O)O
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N1CCCn2c(C1)cc(n2)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O4/c1-20(2,3)21-17(25)14-7-4-5-8-15(14)18(26)23-9-6-10-24-13(12-23)11-16(22-24)19(27)28/h11,14-15H,4-10,12H2,1-3H3,(H,21,25)(H,27,28)/t14-,15+/m1/s1
• InChIKey: UOTSXILGFKURBY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexanecarbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexanecarbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-({(1S*,2R*)-2-[(tert-butylamino)carbonyl]cyclohexyl}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1654434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0824379
• LogD (pH = 7.4): -2.2232873
• Log P: 1.2282059
• Molar Refractivity: 115.4 cm^3
• Polarizability: 39.965607 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -3.17
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4