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

• ChemBase ID: 345731
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(c(nc(n1)c1cnccc1)c1cc2c(OCO2)cc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1c1ccc2c(c1)OCO2)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c25-16-6-2-1-5-15(16)24-20(13-7-8-17-18(10-13)27-12-26-17)22-19(23-24)14-4-3-9-21-11-14/h3-4,7-11,15-16,25H,1-2,5-6,12H2/t15-,16-/m1/s1
• InChIKey: BKKRHPLLLNCDKY-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.171463
• LogD (pH = 7.4): 3.1781123
• Log P: 3.1781979
• Molar Refractivity: 130.6339 cm^3
• Polarizability: 39.223675 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -4.29
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3