(2S)-3-(4-hydroxyphenyl)-2-({1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazol-4-yl}formamido)propanamide

• ChemBase ID: 374449
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H24N6O3/c19-12-3-5-13(6-4-12)24-10-16(22-23-24)18(27)21-15(17(20)26)9-11-1-7-14(25)8-2-11/h1-2,7-8,10,12-13,15,25H,3-6,9,19H2,(H2,20,26)(H,21,27)/t12-,13+,15-/m0/s1
• InChIKey: PIPTUFKXUBTCHN-GUTXKFCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-({1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazol-4-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-({1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazol-4-yl}formamido)propanamide
• Synonyms: N-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455388
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.6443903
• LogD (pH = 7.4): -2.1993706
• Log P: -0.53079456
• Molar Refractivity: 110.2633 cm^3
• Polarizability: 37.85853 Å^3
• Polar Surface Area: 149.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.74
• LOG S: -2.01
• Polar Surface Area: 149.15 Å^2
• Rotatable Bonds: 6