5-{[2-(trifluoromethyl)phenyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 565231
• Molecular Formular: C16H15F3N4O3
• Molecular Mass: 368.3105096
• Monoisotopic Mass: 368.10962502
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1c(C(F)(F)F)cccc1)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O3/c17-16(18,19)11-4-1-2-5-12(11)20-15(26)22-6-3-7-23-10(9-22)8-13(21-23)14(24)25/h1-2,4-5,8H,3,6-7,9H2,(H,20,26)(H,24,25)
• InChIKey: QHXXUAPDGZFZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(trifluoromethyl)phenyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-{[2-(trifluoromethyl)phenyl]carbamoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-({[2-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1651666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1038327
• LogD (pH = 7.4): -1.244688
• Log P: 2.2068136
• Molar Refractivity: 98.5389 cm^3
• Polarizability: 31.218582 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.92
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2