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

• ChemBase ID: 634973
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C17H24N6O/c1-12-9-19-8-7-13(12)10-22(2)17(24)16-11-23(21-20-16)15-5-3-14(18)4-6-15/h7-9,11,14-15H,3-6,10,18H2,1-2H3/t14-,15+
• InChIKey: YPRHULIUYYHAPD-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2735312
• LogD (pH = 7.4): -1.7165418
• Log P: 1.029965
• Molar Refractivity: 103.6563 cm^3
• Polarizability: 35.020954 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -0.73
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4