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

• ChemBase ID: 692576
• 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(Cc1ncccc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C18H26N6O/c1-12-4-3-9-20-16(12)10-13(2)21-18(25)17-11-24(23-22-17)15-7-5-14(19)6-8-15/h3-4,9,11,13-15H,5-8,10,19H2,1-2H3,(H,21,25)/t13?,14-,15+
• InChIKey: RCXITBNHZSCHJC-GOOCMWNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.615808
• LogD (pH = 7.4): -1.2005657
• Log P: 1.3837255
• Molar Refractivity: 107.3556 cm^3
• Polarizability: 36.86155 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