2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 702677
• Molecular Formular: C12H19N9OS
• Molecular Mass: 337.40396
• Monoisotopic Mass: 337.14332727
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H19N9OS/c22-11(13-3-6-23-12-7-14-17-16-12)9-21-10(15-18-19-21)8-20-4-1-2-5-20/h7H,1-6,8-9H2,(H,13,22)(H,14,16,17)
• InChIKey: PYWFFLSXJLQVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5889664
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.048834
• LogD (pH = 7.4): -1.4047766
• Log P: -1.3366052
• Molar Refractivity: 100.0976 cm^3
• Polarizability: 32.674877 Å^3
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.64
• LOG S: -2.42
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 8