N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 833386
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(Cc1cccc(n1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H26N6O/c1-12-4-3-5-15(20-12)10-13(2)21-18(25)17-11-24(23-22-17)16-8-6-14(19)7-9-16/h3-5,11,13-14,16H,6-10,19H2,1-2H3,(H,21,25)/t13?,14-,16+
• InChIKey: IQOLTFRGLRIUQV-HACWVTTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0549238
• LogD (pH = 7.4): -1.5836401
• Log P: 1.0016743
• Molar Refractivity: 106.9059 cm^3
• Polarizability: 36.861675 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -1.7
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5