N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase ID: 689102
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1nc(cs1)C(C)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1scc(n1)C(C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-10(4)18-12(6-7-15-18)17-13(19)14-16-11(8-20-14)9(2)3/h6-10H,5H2,1-4H3,(H,17,19)
• InChIKey: CYPZOBWPVFTKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC Traditional name: 4-isopropyl-N-[2-(sec-butyl)pyrazol-3-yl]-1,3-thiazole-2-carboxamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-4-isopropyl-1,3-thiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.063356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2893498
• LogD (pH = 7.4): 3.2893267
• Log P: 3.289417
• Molar Refractivity: 91.9181 cm^3
• Polarizability: 30.299477 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.99
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5