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

• ChemBase ID: 551525
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H17N5O2S/c1-7-10(8(2)15-14-7)5-11-16-17-13(21-6-12(19)20)18(11)9-3-4-9/h9H,3-6H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: ONTRCQWQQAPGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0599418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5407531
• LogD (pH = 7.4): -2.7730818
• Log P: -0.09575109
• Molar Refractivity: 82.3925 cm^3
• Polarizability: 30.023941 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -1.98
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6