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

• ChemBase ID: 520097
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(c(nnc1CCc1c([nH]nc1C)C)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-14(12(2)19-18-11)8-9-15-20-21-17(25-10-16(23)24)22(15)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: ZWUPDNQACLJIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.948082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56289846
• LogD (pH = 7.4): -0.98109
• Log P: 1.7539376
• Molar Refractivity: 109.8792 cm^3
• Polarizability: 37.267372 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -4.58
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7