N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 679526
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H18N6O/c1-12-4-3-5-14(8-12)11-25-18(9-13(2)23-25)20-19(26)15-6-7-16-17(10-15)22-24-21-16/h3-10H,11H2,1-2H3,(H,20,26)(H,21,22,24)
• InChIKey: PTQRUJSANXBGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.059178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2778614
• LogD (pH = 7.4): 3.195825
• Log P: 3.2795827
• Molar Refractivity: 111.9936 cm^3
• Polarizability: 38.07074 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -4.43
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4