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

• ChemBase ID: 517133
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2oc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N6O2/c23-11-12-9-22(20-18-12)13-4-7-21(8-5-13)10-14-1-2-16(24-14)15-3-6-17-19-15/h1-3,6,9,13,23H,4-5,7-8,10-11H2,(H,17,19)
• InChIKey: QIBBXZVVNRQDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.227319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.841107
• LogD (pH = 7.4): -1.0751262
• Log P: -0.17855436
• Molar Refractivity: 100.6453 cm^3
• Polarizability: 34.70893 Å^3
• Polar Surface Area: 96.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -1.78
• Polar Surface Area: 96.0 Å^2
• Rotatable Bonds: 5