N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 662209
• Molecular Formular: C16H20F3N5O2
• Molecular Mass: 371.3575096
• Monoisotopic Mass: 371.15690957
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O2/c1-9-6-10(14(26-9)16(17,18)19)7-21-15(25)13-8-24(23-22-13)12-4-2-11(20)3-5-12/h6,8,11-12H,2-5,7,20H2,1H3,(H,21,25)/t11-,12+
• InChIKey: JKAIOWCIZJJTPN-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.567029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3796493
• LogD (pH = 7.4): -1.0906461
• Log P: 1.4474813
• Molar Refractivity: 99.3896 cm^3
• Polarizability: 32.243313 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -3.05
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 5