1-(1-methyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 819099
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1c([nH]nc1C)C1CN(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H23N5O/c1-11(22)14-7-15(20(3)8-14)10-21-6-4-5-13(9-21)16-17-12(2)18-19-16/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: OSLGGRXRQMYXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methyl-5-{[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrrol-3-yl)ethanone
• Synonyms: 1-(1-methyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.431665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6315331
• LogD (pH = 7.4): 0.9619031
• Log P: 1.2600659
• Molar Refractivity: 88.1053 cm^3
• Polarizability: 32.587505 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -1.78
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4