3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 434565
• Molecular Formular: C16H29N5O3S
• Molecular Mass: 371.49816
• Monoisotopic Mass: 371.19911081
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(S(=O)(=O)C2CC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H29N5O3S/c1-4-20-15(17-21(16(20)22)11-10-18(2)3)13-6-5-9-19(12-13)25(23,24)14-7-8-14/h13-14H,4-12H2,1-3H3
• InChIKey: DZLXTJIVCNSEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(cyclopropanesulfonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
• Synonyms: 5-[1-(cyclopropylsulfonyl)piperidin-3-yl]-2-[2-(dimethylamino)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1107345
• LogD (pH = 7.4): -0.34242043
• Log P: 0.3973556
• Molar Refractivity: 96.63 cm^3
• Polarizability: 37.98956 Å^3
• Polar Surface Area: 76.53 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: -0.82
• LOG S: -2.52
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 6