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

• ChemBase ID: 317267
• Molecular Formular: C11H17N7OS
• Molecular Mass: 295.36398
• Monoisotopic Mass: 295.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H17N7OS/c1-3-9(18-7-4-5-13-18)10(19)12-6-8-20-11-14-15-16-17(11)2/h4-5,7,9H,3,6,8H2,1-2H3,(H,12,19)
• InChIKey: ROOZNYFHIGFBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6209732
• LogD (pH = 7.4): 0.6210764
• Log P: 0.6210778
• Molar Refractivity: 100.7838 cm^3
• Polarizability: 28.974098 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: 0.26
• LOG S: -2.89
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7