4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine

• ChemBase ID: 711693
• Molecular Formular: C17H24N8S
• Molecular Mass: 372.49106
• Monoisotopic Mass: 372.18446381
• SMILES: c1(n(c(nn1)C1CCN(c2sc(nn2)CCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCCc1nnc(s1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)24-10-6-13(7-11-24)16-21-19-14(23(16)2)12-25-9-4-8-18-25/h4,8-9,13H,3,5-7,10-12H2,1-2H3
• InChIKey: CIUXGGDHPKHKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine
• IUPAC Traditional name: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine
• Synonyms: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5708665
• LogD (pH = 7.4): 1.5717645
• Log P: 1.5717759
• Molar Refractivity: 116.1073 cm^3
• Polarizability: 37.732483 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -2.74
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6