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

• ChemBase ID: 401256
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1cccs1
• InChI: InChI=1S/C18H20N6OS/c25-18(19-10-16-6-3-9-26-16)13-24-17(20-21-22-24)12-23-8-7-14-4-1-2-5-15(14)11-23/h1-6,9H,7-8,10-13H2,(H,19,25)
• InChIKey: WLAPLVRNGNTPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3013506
• LogD (pH = 7.4): 1.6566366
• Log P: 1.6637079
• Molar Refractivity: 113.6325 cm^3
• Polarizability: 38.06855 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.5
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6