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

• ChemBase ID: 620507
• Molecular Formular: C15H24N6O2S
• Molecular Mass: 352.45506
• Monoisotopic Mass: 352.16814504
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(n2nnc(c2)CCC)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N6O2S/c1-4-5-13-10-21(19-18-13)14-6-8-20(9-7-14)24(22,23)15-11(2)16-17-12(15)3/h10,14H,4-9H2,1-3H3,(H,16,17)
• InChIKey: CZDZUWXJLZHZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-(4-propyl-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.985414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79489833
• LogD (pH = 7.4): 0.79497313
• Log P: 0.79508555
• Molar Refractivity: 104.0387 cm^3
• Polarizability: 35.47186 Å^3
• Polar Surface Area: 96.77 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: 1.04
• LOG S: -2.66
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4