N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 820908
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H25N7O/c1-12-3-2-8-19-16(12)20-9-10-21-17(25)15-11-24(23-22-15)14-6-4-13(18)5-7-14/h2-3,8,11,13-14H,4-7,9-10,18H2,1H3,(H,19,20)(H,21,25)/t13-,14+
• InChIKey: VHBRUVAYBZPODJ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732119
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3299403
• LogD (pH = 7.4): -1.9593093
• Log P: 0.7779767
• Molar Refractivity: 108.7433 cm^3
• Polarizability: 36.175865 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -3.0
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6