4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 832326
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(nc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnc(s1)C)Cn1cncc1
• InChI: InChI=1S/C18H23N7OS/c1-3-25-16(11-23-9-6-19-12-23)21-22-17(25)14-4-7-24(8-5-14)18(26)15-10-20-13(2)27-15/h6,9-10,12,14H,3-5,7-8,11H2,1-2H3
• InChIKey: MJSZVKNRQHEEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5428799
• LogD (pH = 7.4): -0.078000724
• Log P: -0.017289972
• Molar Refractivity: 105.2073 cm^3
• Polarizability: 38.571148 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.52
• LOG S: -2.88
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5