N-[2-(3-methylthiophen-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 626139
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H23N5OS/c1-11-7-9-23-15(11)6-8-18-16(22)14-10-21(20-19-14)13-4-2-12(17)3-5-13/h7,9-10,12-13H,2-6,8,17H2,1H3,(H,18,22)/t12-,13+
• InChIKey: SYTGMEYHBMKGIX-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylthiophen-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3-methylthiophen-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8023617
• LogD (pH = 7.4): -0.51414925
• Log P: 2.0543644
• Molar Refractivity: 102.6718 cm^3
• Polarizability: 34.58605 Å^3
• Polar Surface Area: 85.83 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: 0.81
• LOG S: -2.32
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5