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

• ChemBase ID: 551776
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Cc2sc(nn2)N)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cc1nnc(s1)N
• InChI: InChI=1S/C13H18N6OS/c1-8-5-9(2)19(17-8)10-3-4-18(7-10)12(20)6-11-15-16-13(14)21-11/h5,10H,3-4,6-7H2,1-2H3,(H2,14,16)
• InChIKey: CQHKISMGPJIFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-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)-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}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.234739
• LogD (pH = 7.4): -0.23200214
• Log P: -0.23196706
• Molar Refractivity: 93.2635 cm^3
• Polarizability: 29.925186 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.83
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3