4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl)-1-methylpiperidine

• ChemBase ID: 859602
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(c2n[nH]c3c2CCC3)n(nc(n1)COCC)C1CCN(CC1)C
• Canonical SMILES: CCOCc1nn(c(n1)c1n[nH]c2c1CCC2)C1CCN(CC1)C
• InChI: InChI=1S/C17H26N6O/c1-3-24-11-15-18-17(16-13-5-4-6-14(13)19-20-16)23(21-15)12-7-9-22(2)10-8-12/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: YUPLBHHXBXFRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl)-1-methylpiperidine
• IUPAC Traditional name: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(ethoxymethyl)-1,2,4-triazol-1-yl)-1-methylpiperidine
• Synonyms: 3-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4525353
• LogD (pH = 7.4): 0.23326896
• Log P: 1.764236
• Molar Refractivity: 116.7427 cm^3
• Polarizability: 35.96889 Å^3
• Polar Surface Area: 71.86 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: 1.82
• LOG S: -2.16
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5