N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 348331
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H25N7O/c1-14-22-10-11-26(14)17-6-2-15(3-7-17)12-23-20(28)19-13-27(25-24-19)18-8-4-16(21)5-9-18/h2-3,6-7,10-11,13,16,18H,4-5,8-9,12,21H2,1H3,(H,23,28)/t16-,18+
• InChIKey: DGTQTZICCZYMCQ-MAEOIBBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5832853
• LogD (pH = 7.4): -1.4771827
• Log P: 1.2287318
• Molar Refractivity: 128.2644 cm^3
• Polarizability: 41.151943 Å^3
• Polar Surface Area: 103.65 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: 0.76
• LOG S: -2.62
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5