(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase ID: 761695
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)N)CC1
• Canonical SMILES: N[C@H](C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H23N5O2/c18-16(9-12-1-7-15(23)8-2-12)17(24)21-13-3-5-14(6-4-13)22-10-19-20-11-22/h1-2,7-8,10-11,13-14,16,23H,3-6,9,18H2,(H,21,24)/t13-,14-,16-/m0/s1
• InChIKey: IEZOIIKZZZPDFM-DZKIICNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• Synonyms: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5186205
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1755543
• LogD (pH = 7.4): -0.4855864
• Log P: 0.07916834
• Molar Refractivity: 92.3642 cm^3
• Polarizability: 34.972656 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.18
• LOG S: -2.18
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5