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

• ChemBase ID: 450394
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCc1cscn1
• InChI: InChI=1S/C18H21N7OS/c26-18(19-7-5-16-12-27-13-20-16)11-25-17(21-22-23-25)10-24-8-6-14-3-1-2-4-15(14)9-24/h1-4,12-13H,5-11H2,(H,19,26)
• InChIKey: PDOFTEBKXFRAAH-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-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36545762
• LogD (pH = 7.4): 0.7210292
• Log P: 0.7281038
• Molar Refractivity: 116.1282 cm^3
• Polarizability: 39.052147 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.85
• LOG S: -2.9
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7