N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 602702
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7OS/c1-21-15(18-19-20-21)24-9-7-16-14(23)13-5-2-4-12(10-13)11-22-8-3-6-17-22/h2-6,8,10H,7,9,11H2,1H3,(H,16,23)
• InChIKey: NGIXRRQTJWYNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4337404
• LogD (pH = 7.4): 1.4338622
• Log P: 1.4338639
• Molar Refractivity: 117.5501 cm^3
• Polarizability: 34.54667 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.35
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7