N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 445614
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccccc1c1nc[nH]n1)C1CC1
• InChI: InChI=1S/C19H18N4O2/c24-15-5-3-4-13(10-15)11-23(14-8-9-14)19(25)17-7-2-1-6-16(17)18-20-12-21-22-18/h1-7,10,12,14,24H,8-9,11H2,(H,20,21,22)
• InChIKey: XPUHBAJKMZPISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.72341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0937717
• LogD (pH = 7.4): 3.074086
• Log P: 3.0940664
• Molar Refractivity: 107.0071 cm^3
• Polarizability: 36.196438 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -1.72
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5