3-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 735361
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1nc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H19N5O3S/c1-11-19-17(22(21-11)13-6-7-26(23,24)10-13)15-9-18-20-16(15)12-4-3-5-14(8-12)25-2/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,18,20)
• InChIKey: JDMKYPNCCMISHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.965787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2375827
• LogD (pH = 7.4): 1.2376399
• Log P: 1.2376418
• Molar Refractivity: 119.3273 cm^3
• Polarizability: 39.386635 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -2.44
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4