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

• ChemBase ID: 701363
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H25N7O/c1-12-6-7-19-16(10-12)20-8-9-21-17(25)15-11-24(23-22-15)14-4-2-13(18)3-5-14/h6-7,10-11,13-14H,2-5,8-9,18H2,1H3,(H,19,20)(H,21,25)/t13-,14+
• InChIKey: HLLTZMYQYMMJPL-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.0828464
• Log P: 0.7779209
• Molar Refractivity: 108.7433 cm^3
• Polarizability: 36.174297 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.732129
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4339561

供应商提供(Chembridge)

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