3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpropanamide

• ChemBase ID: 669753
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1(c(nnc1C1CCN(CCC(=O)NC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-4-25-16(13-24-12-8-20-14(24)2)21-22-18(25)15-5-9-23(10-6-15)11-7-17(26)19-3/h8,12,15H,4-7,9-11,13H2,1-3H3,(H,19,26)
• InChIKey: QKEWUGUPECMTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpropanamide
• IUPAC Traditional name: 3-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpropanamide
• Synonyms: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.884481
• LogD (pH = 7.4): -2.447491
• Log P: -0.75786144
• Molar Refractivity: 102.776 cm^3
• Polarizability: 38.32016 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.79
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7