N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 699714
• Molecular Formular: C16H25N7OS
• Molecular Mass: 363.481
• Monoisotopic Mass: 363.18412946
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCSc1nccn1C
• InChI: InChI=1S/C16H25N7OS/c1-22-10-7-19-16(22)25-11-8-18-15(24)14-12-23(21-20-14)9-5-13-4-2-3-6-17-13/h7,10,12-13,17H,2-6,8-9,11H2,1H3,(H,18,24)
• InChIKey: KRTDHWIBBBXAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3648484
• LogD (pH = 7.4): -1.773395
• Log P: 0.8796404
• Molar Refractivity: 110.6994 cm^3
• Polarizability: 37.66714 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -2.18
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 8