1-benzoyl-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 447801
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C20H23N7O/c28-20(16-4-2-1-3-5-16)25-10-8-15(9-11-25)19-24-23-18(27(19)17-6-7-17)12-26-14-21-13-22-26/h1-5,13-15,17H,6-12H2
• InChIKey: LFQNQMKBLAIFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-benzoyl-4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-benzoyl-4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.812947
• LogD (pH = 7.4): 0.81329954
• Log P: 0.81330407
• Molar Refractivity: 118.4627 cm^3
• Polarizability: 39.1909 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: -0.61
• LOG S: -2.74
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5