4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine

• ChemBase ID: 691300
• Molecular Formular: C14H21N7O2S
• Molecular Mass: 351.42724
• Monoisotopic Mass: 351.14774395
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C14H21N7O2S/c1-24(22,23)20-6-4-11(5-7-20)14-18-17-13(21(14)12-2-3-12)8-19-10-15-9-16-19/h9-12H,2-8H2,1H3
• InChIKey: MJLJLYRRIJREMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5461885
• LogD (pH = 7.4): -1.5458361
• Log P: -1.5458316
• Molar Refractivity: 101.3932 cm^3
• Polarizability: 34.021168 Å^3
• Polar Surface Area: 98.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.22
• LOG S: -2.03
• Polar Surface Area: 98.8 Å^2
• Rotatable Bonds: 4