N,N-dimethyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-sulfonamide

• ChemBase ID: 318239
• Molecular Formular: C15H28N6O2S
• Molecular Mass: 356.48682
• Monoisotopic Mass: 356.19944517
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCC2)C)CCC1)N(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)N(C)C)CN1CCCC1
• InChI: InChI=1S/C15H28N6O2S/c1-18(2)24(22,23)21-10-6-7-13(11-21)15-17-16-14(19(15)3)12-20-8-4-5-9-20/h13H,4-12H2,1-3H3
• InChIKey: WQTOUSDACQRARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.51198
• LogD (pH = 7.4): -1.1343125
• Log P: -0.9828102
• Molar Refractivity: 95.9897 cm^3
• Polarizability: 37.06791 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.79
• LOG S: -1.43
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3