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

• ChemBase ID: 662093
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C16H24N6OS/c1-11-15(24-10-19-11)3-2-8-18-16(23)14-9-22(21-20-14)13-6-4-12(17)5-7-13/h9-10,12-13H,2-8,17H2,1H3,(H,18,23)/t12-,13+
• InChIKey: SCTRKQNSOQAUGQ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.86183
• LogD (pH = 7.4): -1.5733008
• Log P: 0.99583
• Molar Refractivity: 104.9693 cm^3
• Polarizability: 35.572937 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -3.02
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6