2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 558654
• Molecular Formular: C13H18N6OS2
• Molecular Mass: 338.45162
• Monoisotopic Mass: 338.09835123
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CSc2sc(nn2)N)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H18N6OS2/c1-8-5-9(2)19(17-8)10-3-4-18(6-10)11(20)7-21-13-16-15-12(14)22-13/h5,10H,3-4,6-7H2,1-2H3,(H2,14,15)
• InChIKey: FFPDOWOSXZLEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4504175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22908577
• LogD (pH = 7.4): 0.23182128
• Log P: 0.23185632
• Molar Refractivity: 100.9431 cm^3
• Polarizability: 33.008587 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.23
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4