4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase ID: 689084
• Molecular Formular: C19H26N6S
• Molecular Mass: 370.51494
• Monoisotopic Mass: 370.19396586
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)Cn1nc(cc1C)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1nc(cc1C)C)Cc1cccs1
• InChI: InChI=1S/C19H26N6S/c1-14-11-15(2)24(21-14)13-19-20-18(12-17-5-4-10-26-17)22-25(19)16-6-8-23(3)9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3
• InChIKey: HITWFNYYUBDLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}-1-methylpiperidine
• Synonyms: 4-[5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.2
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.47577885
• LogD (pH = 7.4): 1.2900028
• Log P: 2.5287404
• Molar Refractivity: 128.407 cm^3
• Polarizability: 39.71906 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4