2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide

• ChemBase ID: 357294
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C15H22N6OS/c1-12(8-13-4-7-23-11-13)16-15(22)10-21-14(17-18-19-21)9-20-5-2-3-6-20/h4,7,11-12H,2-3,5-6,8-10H2,1H3,(H,16,22)
• InChIKey: RDMPEBZOIHUUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(thiophen-3-yl)propan-2-yl]acetamide
• Synonyms: N-[1-methyl-2-(3-thienyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.018140221
• LogD (pH = 7.4): 0.8418316
• Log P: 0.8779405
• Molar Refractivity: 102.641 cm^3
• Polarizability: 34.10342 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -1.78
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7