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

• ChemBase ID: 558600
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(Cc1scnc1)C
• Canonical SMILES: CC(Cc1scnc1)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H22N6OS/c1-10(6-13-7-17-9-23-13)18-15(22)14-8-21(20-19-14)12-4-2-11(16)3-5-12/h7-12H,2-6,16H2,1H3,(H,18,22)/t10?,11-,12+
• InChIKey: FUMYIZFGXCDLFB-YOGCLGLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.020964
• LogD (pH = 7.4): -1.7329924
• Log P: 0.84942204
• Molar Refractivity: 100.152 cm^3
• Polarizability: 33.82218 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: -0.75
• LOG S: -2.31
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5