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

• ChemBase ID: 728374
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(nnn(c1)CC1CCN(Cc2[nH]nc(c2)C)CC1)c1cscc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H22N6S/c1-13-8-16(19-18-13)10-22-5-2-14(3-6-22)9-23-11-17(20-21-23)15-4-7-24-12-15/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: NJSZNTCCHPBTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06448427
• LogD (pH = 7.4): 1.8084234
• Log P: 2.401183
• Molar Refractivity: 108.2265 cm^3
• Polarizability: 37.643654 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -2.67
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5