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

• ChemBase ID: 334905
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C16H27N5O2/c1-4-15(22)17-12-7-9-13(10-8-12)21-11-14(18-19-21)16(23)20(5-2)6-3/h11-13H,4-10H2,1-3H3,(H,17,22)/t12-,13+
• InChIKey: DTSIGACAMSNPPZ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-propanamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-propanamidocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-[cis-4-(propionylamino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2427411
• LogD (pH = 7.4): 1.2427413
• Log P: 1.2427413
• Molar Refractivity: 99.7273 cm^3
• Polarizability: 33.484688 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: 1.27
• LOG S: -2.97
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3