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

• ChemBase ID: 403389
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cn(nc2)C(C)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H26N6O/c1-12(2)22-9-13(7-17-22)8-21-6-4-5-14(10-21)16-19-18-15(11-23)20(16)3/h7,9,12,14,23H,4-6,8,10-11H2,1-3H3
• InChIKey: ISTAQBSVLFQGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4807096
• LogD (pH = 7.4): -0.7071256
• Log P: 0.11513105
• Molar Refractivity: 102.965 cm^3
• Polarizability: 34.10712 Å^3
• Polar Surface Area: 72.0 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: -0.2
• LOG S: -1.65
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5