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

• ChemBase ID: 786938
• Molecular Formular: C16H25ClN6O
• Molecular Mass: 352.8623
• Monoisotopic Mass: 352.17783713
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(c2n(c(nn2)CO)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)c1nnc(n1C)CO)Cl)C
• InChI: InChI=1S/C16H25ClN6O/c1-4-13-12(15(17)22(3)20-13)9-23-7-5-11(6-8-23)16-19-18-14(10-24)21(16)2/h11,24H,4-10H2,1-3H3
• InChIKey: ZKAPBJGQKNQAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (5-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (5-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-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): -1.7322748
• LogD (pH = 7.4): -0.064207755
• Log P: 0.33680198
• Molar Refractivity: 107.9759 cm^3
• Polarizability: 35.971077 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: 0.71
• LOG S: -1.37
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5