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

• ChemBase ID: 648630
• Molecular Formular: C16H30N6O2S
• Molecular Mass: 370.5134
• Monoisotopic Mass: 370.21509523
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN2CCCC2)CC)CC1)N(C)C
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H30N6O2S/c1-4-22-15(13-20-9-5-6-10-20)17-18-16(22)14-7-11-21(12-8-14)25(23,24)19(2)3/h14H,4-13H2,1-3H3
• InChIKey: PKQVAFACUBKPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3308277
• LogD (pH = 7.4): -0.93956584
• Log P: -0.7819097
• Molar Refractivity: 100.8923 cm^3
• Polarizability: 38.901855 Å^3
• Polar Surface Area: 74.57 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.31
• LOG S: -1.94
• Polar Surface Area: 74.57 Å^2