2-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase ID: 817674
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: c1(c2n(nc(n2)Cc2sccc2)CC(=O)O)nn2c(c1)nc(cc2C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1nn2c(c1)nc(cc2C)C)Cc1cccs1
• InChI: InChI=1S/C17H16N6O2S/c1-10-6-11(2)23-15(18-10)8-13(20-23)17-19-14(7-12-4-3-5-26-12)21-22(17)9-16(24)25/h3-6,8H,7,9H2,1-2H3,(H,24,25)
• InChIKey: UTFYDXQZIJEBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: (5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl)acetic acid
• Synonyms: [5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.017922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5029398
• LogD (pH = 7.4): -0.17727737
• Log P: 2.9963133
• Molar Refractivity: 128.6427 cm^3
• Polarizability: 36.391174 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -3.15
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 5