2-{5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 735253
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1(c(nc(n1)COc1ccccc1)[C@@H]1[C@H](C(=O)NC)CCCC1)CC(=O)O
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1CC(=O)O)COc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c1-20-19(26)15-10-6-5-9-14(15)18-21-16(22-23(18)11-17(24)25)12-27-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,20,26)(H,24,25)/t14-,15+/m0/s1
• InChIKey: COSSZYNEPKSVAE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-{(1S*,2R*)-2-[(methylamino)carbonyl]cyclohexyl}-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5918245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18473193
• LogD (pH = 7.4): -1.2952578
• Log P: 2.0902731
• Molar Refractivity: 109.4083 cm^3
• Polarizability: 37.827553 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -2.82
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 7