N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 681917
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCc1scnc1C
• InChI: InChI=1S/C18H21N5OS/c1-14-17(25-13-20-14)9-10-19-18(24)16-12-23(22-21-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,24)
• InChIKey: GLKSMFJCJBRAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8735082
• LogD (pH = 7.4): 2.873814
• Log P: 2.8738363
• Molar Refractivity: 109.9521 cm^3
• Polarizability: 36.896618 Å^3
• Polar Surface Area: 72.7 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: 2.08
• LOG S: -5.71
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8