1-(2-aminoethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 589835
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(nnn(c1)CCN)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C15H21N5OS/c1-12-4-2-3-5-13(12)11-22-9-7-17-15(21)14-10-20(8-6-16)19-18-14/h2-5,10H,6-9,11,16H2,1H3,(H,17,21)
• InChIKey: CBNDWYCHIUYYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-{2-[(2-methylbenzyl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3900621
• LogD (pH = 7.4): -0.56195366
• Log P: 1.6098986
• Molar Refractivity: 101.7002 cm^3
• Polarizability: 34.181904 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.19
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 8