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

• ChemBase ID: 584422
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H26N6O2/c1-2-7-21-9-12(8-15(21)23)18-16(24)14-10-22(20-19-14)13-5-3-11(17)4-6-13/h10-13H,2-9,17H2,1H3,(H,18,24)/t11-,12?,13+
• InChIKey: RYWZHNULWVXPNA-ZIHWECLZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.832104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1188278
• LogD (pH = 7.4): -2.8308961
• Log P: -0.2508721
• Molar Refractivity: 100.6361 cm^3
• Polarizability: 34.29802 Å^3
• Polar Surface Area: 106.14 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: -1.05
• LOG S: -2.05
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5