N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 504167
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H17N5OS/c1-11-8-9-24-15(11)10-22(12-6-7-12)17(23)14-5-3-2-4-13(14)16-18-20-21-19-16/h2-5,8-9,12H,6-7,10H2,1H3,(H,18,19,20,21)
• InChIKey: BDSGBYRFDRNFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-cyclopropyl-N-[(3-methyl-2-thienyl)methyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9785731
• LogD (pH = 7.4): 1.5656621
• Log P: 3.1681387
• Molar Refractivity: 106.0469 cm^3
• Polarizability: 35.155872 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.03
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5