2-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 831212
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: n1n[nH]c(n1)CCCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C13H18N6O2S/c1-13(2,15-11(20)9-5-4-8-22-9)12(21)14-7-3-6-10-16-18-19-17-10/h4-5,8H,3,6-7H2,1-2H3,(H,14,21)(H,15,20)(H,16,17,18,19)
• InChIKey: QUQYPNWTXIOJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-oxo-2-{[3-(1H-tetrazol-5-yl)propyl]amino}ethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5500032
• LogD (pH = 7.4): -1.1571918
• Log P: 0.43579376
• Molar Refractivity: 84.5883 cm^3
• Polarizability: 30.73068 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -2.6
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7