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

• ChemBase ID: 821889
• Molecular Formular: C15H23N7OS
• Molecular Mass: 349.45442
• Monoisotopic Mass: 349.16847939
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H23N7OS/c1-21-12(8-18-15(21)24-2)7-17-14(23)13-9-22(20-19-13)11-5-3-10(16)4-6-11/h8-11H,3-7,16H2,1-2H3,(H,17,23)/t10-,11+
• InChIKey: DUTLZSCQCFLLSP-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2743933
• LogD (pH = 7.4): -1.8927305
• Log P: 0.6744316
• Molar Refractivity: 105.8365 cm^3
• Polarizability: 35.829292 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.73
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5