N-(propan-2-yl)-1-[(1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 431045
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2cc3c(OCO3)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N5O4/c1-13(2)22-21(28)17-11-26(25-24-17)16-6-4-15(5-7-16)23-20(27)10-14-3-8-18-19(9-14)30-12-29-18/h3,8-9,11,13,15-16H,4-7,10,12H2,1-2H3,(H,22,28)(H,23,27)/t15-,16+
• InChIKey: PDXWMONKCGIISO-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(1,3-benzodioxol-5-ylacetyl)amino]cyclohexyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.842807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8358694
• LogD (pH = 7.4): 1.835856
• Log P: 1.8358698
• Molar Refractivity: 120.3627 cm^3
• Polarizability: 41.88681 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.11
• LOG S: -4.8
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 5