6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 710583
• Molecular Formular: C20H20N6O3S
• Molecular Mass: 424.4762
• Monoisotopic Mass: 424.13175953
• SMILES: c12c(C(=O)Nc3sc(nn3)CCOc3ccc(cc3)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)Nc1nnc(s1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C20H20N6O3S/c1-13-2-4-15(5-3-13)29-9-7-17-24-25-20(30-17)23-19(28)16-11-22-26-12-14(6-8-27)10-21-18(16)26/h2-5,10-12,27H,6-9H2,1H3,(H,23,25,28)
• InChIKey: WQEMAQVIXMKNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.371898
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1153092
• LogD (pH = 7.4): 2.0741456
• Log P: 2.1158674
• Molar Refractivity: 125.8259 cm^3
• Polarizability: 41.882843 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.49
• LOG S: -3.56
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 8