1-(2-aminoethyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 830183
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c1(nnn(c1)CCN)C(=O)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C15H17N7OS/c1-10-4-2-3-5-11(10)8-13-19-20-15(24-13)17-14(23)12-9-22(7-6-16)21-18-12/h2-5,9H,6-8,16H2,1H3,(H,17,20,23)
• InChIKey: NTLXDCDNKDWBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.216577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3254107
• LogD (pH = 7.4): -0.24519765
• Log P: 0.511735
• Molar Refractivity: 105.438 cm^3
• Polarizability: 34.116554 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -2.2
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 6