3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 838892
• Molecular Formular: C14H15N7O2S
• Molecular Mass: 345.3796
• Monoisotopic Mass: 345.10079376
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H15N7O2S/c1-21-14(18-19-20-21)24-7-6-15-13(23)12-8-11(16-17-12)9-2-4-10(22)5-3-9/h2-5,8,22H,6-7H2,1H3,(H,15,23)(H,16,17)
• InChIKey: GVWOXDIVDIJASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149759
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2351078
• LogD (pH = 7.4): 1.2276562
• Log P: 1.2352262
• Molar Refractivity: 104.3441 cm^3
• Polarizability: 34.74396 Å^3
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.1
• LOG S: -2.36
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 6