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

• ChemBase ID: 816901
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)/C=C/c2ccc(cc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H29N5O3/c1-15(2)23-22(29)20-14-27(26-25-20)18-9-7-17(8-10-18)24-21(28)13-6-16-4-11-19(30-3)12-5-16/h4-6,11-15,17-18H,7-10H2,1-3H3,(H,23,29)(H,24,28)/b13-6+/t17-,18+
• InChIKey: DCMCOCUGDZQHAR-RVTSJRKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5800562
• LogD (pH = 7.4): 2.5800433
• Log P: 2.5800571
• Molar Refractivity: 126.7533 cm^3
• Polarizability: 43.562126 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -5.54
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5