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

• ChemBase ID: 780661
• Molecular Formular: C17H21N9O
• Molecular Mass: 367.40834
• Monoisotopic Mass: 367.18690634
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N9O/c18-12-1-3-13(4-2-12)26-10-14(22-25-26)17(27)20-9-15-21-16(24-23-15)11-5-7-19-8-6-11/h5-8,10,12-13H,1-4,9,18H2,(H,20,27)(H,21,23,24)/t12-,13+
• InChIKey: XZQXEOBCTIJNIS-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7625275
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.995829
• LogD (pH = 7.4): -1.9816536
• Log P: -1.5088353
• Molar Refractivity: 121.318 cm^3
• Polarizability: 37.646427 Å^3
• Polar Surface Area: 140.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.96
• LOG S: -2.37
• Polar Surface Area: 140.29 Å^2
• Rotatable Bonds: 5