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

• ChemBase ID: 426995
• Molecular Formular: C19H21N9
• Molecular Mass: 375.43034
• Monoisotopic Mass: 375.19199172
• SMILES: c1(c2n(c3cc(c4nnc([nH]4)C)ccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1nnc([nH]1)c1cccc(c1)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H21N9/c1-13-22-18(25-23-13)14-3-2-4-16(11-14)27-10-9-21-19(27)17-12-28(26-24-17)15-5-7-20-8-6-15/h2-4,9-12,15,20H,5-8H2,1H3,(H,22,23,25)
• InChIKey: OQEAMZCKOHSQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.674737
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3513846
• LogD (pH = 7.4): -1.7024796
• Log P: 0.4440307
• Molar Refractivity: 148.8661 cm^3
• Polarizability: 41.520607 Å^3
• Polar Surface Area: 102.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -1.29
• Polar Surface Area: 102.13 Å^2
• Rotatable Bonds: 4