N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 385898
• Molecular Formular: C15H21ClN6OS
• Molecular Mass: 368.88484
• Monoisotopic Mass: 368.118608
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C15H21ClN6OS/c1-9-14(16)24-13(19-9)6-7-18-15(23)12-8-22(21-20-12)11-4-2-10(17)3-5-11/h8,10-11H,2-7,17H2,1H3,(H,18,23)/t10-,11+
• InChIKey: FWLZBWJUIHAFLL-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6469698
• LogD (pH = 7.4): -1.3587282
• Log P: 1.2096839
• Molar Refractivity: 103.6663 cm^3
• Polarizability: 35.736492 Å^3
• Polar Surface Area: 98.72 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: 0.91
• LOG S: -2.67
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5