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

• ChemBase ID: 328655
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)NCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-4-18-17(25)22-9-6-14(7-10-22)16-21-20-15(24(16)5-2)12-23-11-8-19-13(23)3/h8,11,14H,4-7,9-10,12H2,1-3H3,(H,18,25)
• InChIKey: SSPCBCGJDBTJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4208404
• LogD (pH = 7.4): -0.63806057
• Log P: -0.41575813
• Molar Refractivity: 97.8663 cm^3
• Polarizability: 36.17926 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.21
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5