N,N-diethyl-1-[(1s,4s)-4-cyclopropaneamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 510730
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C2CC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CC1)CC
• InChI: InChI=1S/C17H27N5O2/c1-3-21(4-2)17(24)15-11-22(20-19-15)14-9-7-13(8-10-14)18-16(23)12-5-6-12/h11-14H,3-10H2,1-2H3,(H,18,23)/t13-,14+
• InChIKey: WSFJPFMXGFVPLX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-cyclopropaneamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-cyclopropaneamidocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(cyclopropylcarbonyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3220015
• LogD (pH = 7.4): 1.3220017
• Log P: 1.3220017
• Molar Refractivity: 102.4996 cm^3
• Polarizability: 34.600666 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -3.67
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4