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

• ChemBase ID: 530009
• Molecular Formular: C23H33N5O5
• Molecular Mass: 459.53862
• Monoisotopic Mass: 459.24816918
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2c(c(c(cc2)OC)OC)OC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc(c(c1OC)OC)OC)CC
• InChI: InChI=1S/C23H33N5O5/c1-6-27(7-2)23(30)18-14-28(26-25-18)16-10-8-15(9-11-16)24-22(29)17-12-13-19(31-3)21(33-5)20(17)32-4/h12-16H,6-11H2,1-5H3,(H,24,29)/t15-,16+
• InChIKey: KOMZLRDLRMTITH-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0608
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.923366
• LogD (pH = 7.4): 1.9233661
• Log P: 1.9233662
• Molar Refractivity: 135.1605 cm^3
• Polarizability: 46.77717 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.43
• LOG S: -4.73
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 4