N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 619077
• Molecular Formular: C16H16F3N5O2
• Molecular Mass: 367.3257496
• Monoisotopic Mass: 367.12560944
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N(Cc1n[nH]c(c1)COC)C)c2)C(F)(F)F
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N5O2/c1-24(7-10-6-11(8-26-2)23-22-10)14(25)9-3-4-12-13(5-9)21-15(20-12)16(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: WCZYELXWYXWQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.733635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7183754
• LogD (pH = 7.4): 1.7015619
• Log P: 1.7187966
• Molar Refractivity: 88.5136 cm^3
• Polarizability: 33.087227 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.38
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6