3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 849613
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20N6OS/c1-21-15(18-19-20-21)23-10-9-16-14(22)17-13-8-4-6-11-5-2-3-7-12(11)13/h4,6,8H,2-3,5,7,9-10H2,1H3,(H2,16,17,22)
• InChIKey: GWSORYOMGRIBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7873094
• LogD (pH = 7.4): 2.7873092
• Log P: 2.7873094
• Molar Refractivity: 105.9776 cm^3
• Polarizability: 34.193977 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -4.3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5