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

• ChemBase ID: 352061
• Molecular Formular: C21H35N5O3
• Molecular Mass: 405.5343
• Monoisotopic Mass: 405.27399001
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C2CC(OCC2)(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C21H35N5O3/c1-5-25(6-2)20(28)18-14-26(24-23-18)17-9-7-16(8-10-17)22-19(27)15-11-12-29-21(3,4)13-15/h14-17H,5-13H2,1-4H3,(H,22,27)/t15?,16-,17+
• InChIKey: SPHKJVRNPYBRKN-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-(2,2-dimethyloxane-4-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6603616
• LogD (pH = 7.4): 1.660363
• Log P: 1.660363
• Molar Refractivity: 122.9081 cm^3
• Polarizability: 42.65753 Å^3
• Polar Surface Area: 89.35 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: 1.41
• LOG S: -4.18
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4