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

• ChemBase ID: 345550
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H24N8O/c1-10-18-11(2)22(20-10)8-7-17-15(24)14-9-23(21-19-14)13-5-3-12(16)4-6-13/h9,12-13H,3-8,16H2,1-2H3,(H,17,24)/t12-,13+
• InChIKey: DFTHIQAWFRQPDZ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5320697
• LogD (pH = 7.4): -3.1488981
• Log P: -0.50359446
• Molar Refractivity: 112.4943 cm^3
• Polarizability: 33.664932 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.6
• LOG S: -1.57
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5