N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 861402
• Molecular Formular: C15H23N7OS2
• Molecular Mass: 381.51942
• Monoisotopic Mass: 381.14055039
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H23N7OS2/c1-10-18-20-15(25-10)24-8-2-7-17-14(23)13-9-22(21-19-13)12-5-3-11(16)4-6-12/h9,11-12H,2-8,16H2,1H3,(H,17,23)/t11-,12+
• InChIKey: IVZBXCAJWQXQNT-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.273321
• LogD (pH = 7.4): -1.9851205
• Log P: 0.5839746
• Molar Refractivity: 112.2704 cm^3
• Polarizability: 37.835155 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -2.29
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7