(1R,2S)-1-{4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 721717
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1(nnc(c2n(c3ccc(cc3)OC)ccn2)c1)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nnn(c1)[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-16-8-6-15(7-9-16)25-11-10-22-21(25)18-13-26(24-23-18)20-17-5-3-2-4-14(17)12-19(20)27/h2-11,13,19-20,27H,12H2,1H3/t19-,20+/m0/s1
• InChIKey: LUICEDVCMFFCSG-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-{4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-{4-[1-(4-methoxyphenyl)imidazol-2-yl]-1,2,3-triazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-{4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2133255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.197871
• LogD (pH = 7.4): 3.229713
• Log P: 3.2301376
• Molar Refractivity: 136.0145 cm^3
• Polarizability: 40.9888 Å^3
• Polar Surface Area: 77.99 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: 2.77
• LOG S: -4.29
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 4