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

• ChemBase ID: 419602
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H21N7O2/c19-12-4-6-13(7-5-12)25-11-17(22-24-25)18(26)21-10-14-9-16(23-27-14)15-3-1-2-8-20-15/h1-3,8-9,11-13H,4-7,10,19H2,(H,21,26)/t12-,13+
• InChIKey: AWUDYGYPLDBHFM-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.438572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0314925
• LogD (pH = 7.4): -1.7416205
• Log P: 0.7664183
• Molar Refractivity: 109.4301 cm^3
• Polarizability: 38.367115 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.13
• LOG S: -2.22
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 5