4-(5-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)phenol

• ChemBase ID: 675616
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(c2cc(n[nH]2)c2ccc(cc2)O)nc(nn1CC)CC1CCN(CC1)C
• Canonical SMILES: CCn1nc(nc1c1[nH]nc(c1)c1ccc(cc1)O)CC1CCN(CC1)C
• InChI: InChI=1S/C20H26N6O/c1-3-26-20(21-19(24-26)12-14-8-10-25(2)11-9-14)18-13-17(22-23-18)15-4-6-16(27)7-5-15/h4-7,13-14,27H,3,8-12H2,1-2H3,(H,22,23)
• InChIKey: XMHSKBNMUQVKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-(5-{2-ethyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}-1H-pyrazol-3-yl)phenol
• Synonyms: 4-(5-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.299873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06250774
• LogD (pH = 7.4): 1.6188738
• Log P: 2.6484995
• Molar Refractivity: 129.2215 cm^3
• Polarizability: 42.107456 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -2.21
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5