5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 834481
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1nccc1)CC)CCC2)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)O)n1cccn1
• InChI: InChI=1S/C15H19N5O3/c1-2-13(20-7-3-5-16-20)14(21)18-6-4-8-19-11(10-18)9-12(17-19)15(22)23/h3,5,7,9,13H,2,4,6,8,10H2,1H3,(H,22,23)
• InChIKey: DLTQOKLEOBXVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(pyrazol-1-yl)butanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[2-(1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1872041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6957427
• LogD (pH = 7.4): -2.836504
• Log P: 0.35620016
• Molar Refractivity: 104.8536 cm^3
• Polarizability: 31.178873 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -1.83
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4