N,N-diethyl-1-[(1s,4s)-4-[(2E)-3-(thiophen-2-yl)prop-2-enamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 334114
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)/C=C/c2sccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)/C=C/c1cccs1)CC
• InChI: InChI=1S/C20H27N5O2S/c1-3-24(4-2)20(27)18-14-25(23-22-18)16-9-7-15(8-10-16)21-19(26)12-11-17-6-5-13-28-17/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,21,26)/b12-11+/t15-,16+
• InChIKey: YUHVCRXAKZQHGF-FTXCUYTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-[(2E)-3-(thiophen-2-yl)prop-2-enamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-[(2E)-3-(thiophen-2-yl)prop-2-enamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-(cis-4-{[(2E)-3-(2-thienyl)-2-propenoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.814518
• LogD (pH = 7.4): 2.814519
• Log P: 2.814519
• Molar Refractivity: 122.4065 cm^3
• Polarizability: 41.56043 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -5.65
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5