1-[(1s,4s)-4-aminocyclohexyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 537188
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C16H20N8O/c17-11-4-6-12(7-5-11)24-10-13(19-22-24)16(25)18-9-15-21-20-14-3-1-2-8-23(14)15/h1-3,8,10-12H,4-7,9,17H2,(H,18,25)/t11-,12+
• InChIKey: PVUOTFMWSSLGFP-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1s,4s)-4-aminocyclohexyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(1s,4s)-4-aminocyclohexyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.626089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.61841
• LogD (pH = 7.4): -3.3295994
• Log P: -0.7800473
• Molar Refractivity: 105.2969 cm^3
• Polarizability: 34.433666 Å^3
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -2.58
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 4