N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 437316
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: c1(nc(sc1)CCC)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1nncn1CCOC)C
• InChI: InChI=1S/C14H21N5O2S/c1-4-5-12-17-11(8-22-12)14(20)16-10(2)13-18-15-9-19(13)6-7-21-3/h8-10H,4-7H2,1-3H3,(H,16,20)
• InChIKey: RKEXJAAPNHVWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8244474
• LogD (pH = 7.4): 0.8245558
• Log P: 0.8245572
• Molar Refractivity: 86.0828 cm^3
• Polarizability: 31.838099 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -1.97
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8