2-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 510210
• Molecular Formular: C14H17N7O2S
• Molecular Mass: 347.39548
• Monoisotopic Mass: 347.11644382
• SMILES: n1(c2n(nc(c2)C)C)c(c2nn(cc2)CC)nnc1SCC(=O)O
• Canonical SMILES: CCn1ccc(n1)c1nnc(n1c1cc(nn1C)C)SCC(=O)O
• InChI: InChI=1S/C14H17N7O2S/c1-4-20-6-5-10(18-20)13-15-16-14(24-8-12(22)23)21(13)11-7-9(2)17-19(11)3/h5-7H,4,8H2,1-3H3,(H,22,23)
• InChIKey: ZTTXWTKHJMNCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,3-dimethyl-1H-pyrazol-5-yl)-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2,5-dimethylpyrazol-3-yl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(1,3-dimethyl-1H-pyrazol-5-yl)-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3305874
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8219399
• LogD (pH = 7.4): -2.250922
• Log P: 0.36555776
• Molar Refractivity: 133.8168 cm^3
• Polarizability: 34.22457 Å^3
• Polar Surface Area: 103.65 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: 0.33
• LOG S: -2.93
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 6