N-[(1s,4s)-4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]pyridine-2-carboxamide

• ChemBase ID: 638755
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2ncccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccccn1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-24(4-2)19(27)17-13-25(23-22-17)15-10-8-14(9-11-15)21-18(26)16-7-5-6-12-20-16/h5-7,12-15H,3-4,8-11H2,1-2H3,(H,21,26)/t14-,15+
• InChIKey: ZUFUJPKXSVMSNG-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1s,4s)-4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1s,4s)-4-[4-(diethylcarbamoyl)-1,2,3-triazol-1-yl]cyclohexyl]pyridine-2-carboxamide
• Synonyms: N-(cis-4-{4-[(diethylamino)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5645405
• LogD (pH = 7.4): 1.5645576
• Log P: 1.5645578
• Molar Refractivity: 113.242 cm^3
• Polarizability: 38.286297 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -4.24
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4