N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 736364
• Molecular Formular: C12H17N7OS
• Molecular Mass: 307.37468
• Monoisotopic Mass: 307.1215292
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C12H17N7OS/c1-19-12(16-17-18-19)21-7-6-13-11(20)10-8-4-2-3-5-9(8)14-15-10/h2-7H2,1H3,(H,13,20)(H,14,15)
• InChIKey: WKEACEWTDQJZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1879086
• LogD (pH = 7.4): 1.1879119
• Log P: 1.1879128
• Molar Refractivity: 94.8632 cm^3
• Polarizability: 29.746258 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -1.83
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5