[5-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 858117
• Molecular Formular: C15H24N6O3S
• Molecular Mass: 368.45446
• Monoisotopic Mass: 368.16305966
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C15H24N6O3S/c1-3-20-10-13(9-16-20)25(23,24)21-6-4-12(5-7-21)8-14-17-18-15(11-22)19(14)2/h9-10,12,22H,3-8,11H2,1-2H3
• InChIKey: KDHDUYRGOMWFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: (5-{[1-(1-ethylpyrazol-4-ylsulfonyl)piperidin-4-yl]methyl}-4-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: [5-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Log P: -1.1567638
• Molar Refractivity: 106.6839 cm^3
• Polarizability: 36.135963 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.839786
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.157069
• LogD (pH = 7.4): -1.1567678

供应商提供(Chembridge)

• Log P: -1.14
• LOG S: -2.22
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1