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

• ChemBase ID: 356023
• Molecular Formular: C13H21N7OS
• Molecular Mass: 323.41714
• Monoisotopic Mass: 323.15282933
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCSc1n(nnn1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H21N7OS/c1-9(2)11-14-5-7-20(11)10(3)12(21)15-6-8-22-13-16-17-18-19(13)4/h5,7,9-10H,6,8H2,1-4H3,(H,15,21)
• InChIKey: GMMXCEUETWVIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.853424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19178756
• LogD (pH = 7.4): 1.0098628
• Log P: 1.1424882
• Molar Refractivity: 98.85 cm^3
• Polarizability: 32.562878 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: 0.31
• LOG S: -3.13
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7