2-{3,5-dimethyl-4-[4-(propan-2-yl)-1,2,3-thiadiazole-5-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 314820
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: n1(nc(c(c1C)NC(=O)c1c(nns1)C(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1snnc1C(C)C)C
• InChI: InChI=1S/C13H17N5O3S/c1-6(2)10-12(22-17-15-10)13(21)14-11-7(3)16-18(8(11)4)5-9(19)20/h6H,5H2,1-4H3,(H,14,21)(H,19,20)
• InChIKey: RSJRRRZSACSEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[4-(propan-2-yl)-1,2,3-thiadiazole-5-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: [4-(4-isopropyl-1,2,3-thiadiazole-5-amido)-3,5-dimethylpyrazol-1-yl]acetic acid
• Synonyms: (4-{[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2481985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9757661
• LogD (pH = 7.4): -2.0639002
• Log P: 0.9797138
• Molar Refractivity: 94.1957 cm^3
• Polarizability: 30.050844 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.35
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5