(1R,2R)-2-[5-(1H-1,3-benzodiazol-1-ylmethyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 537081
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(c(nc(n1)c1cnccc1)Cn1cnc2c1cccc2)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1Cn1cnc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c28-19-10-4-3-9-18(19)27-20(24-21(25-27)15-6-5-11-22-12-15)13-26-14-23-16-7-1-2-8-17(16)26/h1-2,5-8,11-12,14,18-19,28H,3-4,9-10,13H2/t18-,19-/m1/s1
• InChIKey: CZZRDCCKSVLYDY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[5-(1H-1,3-benzodiazol-1-ylmethyl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[5-(1,3-benzodiazol-1-ylmethyl)-3-(pyridin-3-yl)-1,2,4-triazol-1-yl]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-[5-(1H-benzimidazol-1-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.568794
• LogD (pH = 7.4): 2.8584335
• Log P: 2.864191
• Molar Refractivity: 127.5122 cm^3
• Polarizability: 42.170944 Å^3
• Polar Surface Area: 81.65 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: 2.61
• LOG S: -4.16
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4