1-(oxolan-2-ylmethyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 413456
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c24-17(16-12-23(22-21-16)11-14-7-4-8-25-14)19-9-15-10-20-18(26-15)13-5-2-1-3-6-13/h1-3,5-6,10,12,14H,4,7-9,11H2,(H,19,24)
• InChIKey: XRXJDGPHZOBTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4392326
• LogD (pH = 7.4): 2.4394286
• Log P: 2.4394612
• Molar Refractivity: 119.8829 cm^3
• Polarizability: 37.713303 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.53
• LOG S: -5.24
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6