{4-methyl-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase ID: 792411
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nccs2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C13H19N5OS/c1-17-11(9-19)15-16-13(17)10-2-5-18(6-3-10)8-12-14-4-7-20-12/h4,7,10,19H,2-3,5-6,8-9H2,1H3
• InChIKey: ZTMODEMZJJYLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methyl-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC Traditional name: {4-methyl-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methanol
• Synonyms: {4-methyl-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.116785
• LogD (pH = 7.4): -0.68686706
• Log P: -0.5100602
• Molar Refractivity: 79.5836 cm^3
• Polarizability: 29.670465 Å^3
• Polar Surface Area: 67.07 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: 0.47
• LOG S: -0.73
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4