4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 618363
• Molecular Formular: C15H25N7O2S
• Molecular Mass: 367.4697
• Monoisotopic Mass: 367.17904408
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)Cn2nccc2)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)N(C)C)Cn1cccn1
• InChI: InChI=1S/C15H25N7O2S/c1-4-22-14(12-20-9-5-8-16-20)17-18-15(22)13-6-10-21(11-7-13)25(23,24)19(2)3/h5,8-9,13H,4,6-7,10-12H2,1-3H3
• InChIKey: JTTTXULSAGECHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.97705346
• LogD (pH = 7.4): -0.97677433
• Log P: -0.97677076
• Molar Refractivity: 108.3246 cm^3
• Polarizability: 37.099384 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.9
• LOG S: -2.42
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 4