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

• ChemBase ID: 698858
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(nc(nc1Cc1cnccc1)c1nc(sc1)C)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1Cc1cccnc1)c1csc(n1)C
• InChI: InChI=1S/C18H21N5OS/c1-12-20-14(11-25-12)18-21-17(9-13-5-4-8-19-10-13)23(22-18)15-6-2-3-7-16(15)24/h4-5,8,10-11,15-16,24H,2-3,6-7,9H2,1H3/t15-,16-/m1/s1
• InChIKey: NLDKYJZHNOBNPT-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.473607
• LogD (pH = 7.4): 2.630629
• Log P: 2.6331687
• Molar Refractivity: 118.2051 cm^3
• Polarizability: 37.413593 Å^3
• Polar Surface Area: 76.72 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: 1.49
• LOG S: -1.76
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4