1-(cyclohexylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 362482
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H21N7OS/c22-14(15-6-7-23-13-8-16-19-18-13)12-10-21(20-17-12)9-11-4-2-1-3-5-11/h8,10-11H,1-7,9H2,(H,15,22)(H,16,18,19)
• InChIKey: JIBOBTSYSZVIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7738876
• LogD (pH = 7.4): 1.5579581
• Log P: 1.7775317
• Molar Refractivity: 101.0153 cm^3
• Polarizability: 33.525406 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -2.79
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7