1-(oxolan-2-ylmethyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 347671
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N6O2/c25-18(17-13-23(22-21-17)12-16-3-1-10-26-16)19-11-14-4-6-15(7-5-14)24-9-2-8-20-24/h2,4-9,13,16H,1,3,10-12H2,(H,19,25)
• InChIKey: ZILSXTDJLXSSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7092198
• LogD (pH = 7.4): 1.709259
• Log P: 1.7092774
• Molar Refractivity: 108.1505 cm^3
• Polarizability: 36.720318 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -4.99
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6