N-[3-(methylsulfanyl)propyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 437731
• Molecular Formular: C19H28N6OS
• Molecular Mass: 388.53022
• Monoisotopic Mass: 388.20453055
• SMILES: c1(n(nnn1)CCCC(=O)NCCCSC)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CSCCCNC(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H28N6OS/c1-27-13-5-10-20-19(26)8-4-11-25-18(21-22-23-25)15-24-12-9-16-6-2-3-7-17(16)14-24/h2-3,6-7H,4-5,8-15H2,1H3,(H,20,26)
• InChIKey: DXBHVDSEIZONEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[3-(methylsulfanyl)propyl]butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[3-(methylthio)propyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1061004
• LogD (pH = 7.4): 1.4303734
• Log P: 1.5602636
• Molar Refractivity: 123.4217 cm^3
• Polarizability: 42.072807 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9