4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase ID: 679700
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(Cc2n(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)CN1CCC(CC1)n1nnc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N6/c1-16-12-20(24(2)22-16)15-25-10-8-19(9-11-25)26-14-18(21-23-26)13-17-6-4-3-5-7-17/h3-7,12,14,19H,8-11,13,15H2,1-2H3
• InChIKey: YHSNQTAAGBRYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-(4-benzyl-1,2,3-triazol-1-yl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
• Synonyms: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.014498
• LogD (pH = 7.4): 1.7049111
• Log P: 2.2164507
• Molar Refractivity: 126.0679 cm^3
• Polarizability: 39.305317 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -2.06
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5