(1R,2R)-2-[3-(ethoxymethyl)-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 779040
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(n(nc(n1)COCC)[C@H]1[C@H](O)CCCC1)c1nc2n(c1)ccs2
• Canonical SMILES: CCOCc1nn(c(n1)c1cn2c(n1)scc2)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C16H21N5O2S/c1-2-23-10-14-18-15(11-9-20-7-8-24-16(20)17-11)21(19-14)12-5-3-4-6-13(12)22/h7-9,12-13,22H,2-6,10H2,1H3/t12-,13-/m1/s1
• InChIKey: XEKSCQOJIVHDHA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[3-(ethoxymethyl)-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[3-(ethoxymethyl)-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-triazol-1-yl]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-[3-(ethoxymethyl)-5-imidazo[2,1-b][1,3]thiazol-6-yl-1H-1,2,4-triazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2955678
• LogD (pH = 7.4): 2.2961376
• Log P: 2.296145
• Molar Refractivity: 124.5216 cm^3
• Polarizability: 35.30302 Å^3
• Polar Surface Area: 77.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -4.44
• Polar Surface Area: 77.47 Å^2
• Rotatable Bonds: 5