5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 469320
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(nn2c(c1)CN(Cc1n(c3nccs3)ccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C15H15N5O2S/c21-14(22)13-8-12-10-18(5-6-20(12)17-13)9-11-2-1-4-19(11)15-16-3-7-23-15/h1-4,7-8H,5-6,9-10H2,(H,21,22)
• InChIKey: IQFKHZSSUJAMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2346058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59065574
• LogD (pH = 7.4): -1.1915641
• Log P: -0.57217807
• Molar Refractivity: 107.221 cm^3
• Polarizability: 32.309032 Å^3
• Polar Surface Area: 76.18 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: 1.71
• LOG S: -3.06
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4