N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 566351
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H25N5OS/c1-10(2)17-20-11(3)14(24-17)16(23)19-12(4)15-21-18-9-22(15)13-7-5-6-8-13/h9-10,12-13H,5-8H2,1-4H3,(H,19,23)
• InChIKey: GMVLJTLLBZIOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2024493
• LogD (pH = 7.4): 2.2026093
• Log P: 2.2026114
• Molar Refractivity: 96.1736 cm^3
• Polarizability: 35.807194 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.65
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5