4-(4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 335595
• Molecular Formular: C18H19N9
• Molecular Mass: 361.40376
• Monoisotopic Mass: 361.17634165
• SMILES: c1(c2n(c3ccc(n4ncnc4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H19N9/c1-3-15(27-13-20-12-22-27)4-2-14(1)25-10-9-21-18(25)17-11-26(24-23-17)16-5-7-19-8-6-16/h1-4,9-13,16,19H,5-8H2
• InChIKey: QWJUTLDVGUVQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[4-(1,2,4-triazol-1-yl)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0196683
• LogD (pH = 7.4): -1.3717617
• Log P: 1.2370721
• Molar Refractivity: 133.6886 cm^3
• Polarizability: 39.73979 Å^3
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -1.79
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 4