N-(2-hydroxyethyl)-1-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 514596
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)CC1CCCO1)Cc1cccs1
• InChI: InChI=1S/C15H20N4O3S/c20-6-5-18(10-13-4-2-8-23-13)15(21)14-11-19(17-16-14)9-12-3-1-7-22-12/h2,4,8,11-12,20H,1,3,5-7,9-10H2
• InChIKey: VCPRKXWRIKUZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-(tetrahydro-2-furanylmethyl)-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0699142
• LogD (pH = 7.4): 1.0699143
• Log P: 1.0699143
• Molar Refractivity: 97.8677 cm^3
• Polarizability: 32.69928 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -2.75
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7