3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 457528
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)Cc1sccc1
• Canonical SMILES: Cc1[nH]nc(c1CCc1n[nH]c(=O)n1Cc1cccs1)C
• InChI: InChI=1S/C14H17N5OS/c1-9-12(10(2)16-15-9)5-6-13-17-18-14(20)19(13)8-11-4-3-7-21-11/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: RBEZSLLKCHOZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2114525
• LogD (pH = 7.4): 2.2133827
• Log P: 2.2151961
• Molar Refractivity: 82.3163 cm^3
• Polarizability: 30.429028 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.67
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5