2-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 687738
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: c1(c(c[nH]n1)CNC(=O)c1cc2nc([nH]c2cc1)C)c1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H15N5OS/c1-10-20-13-5-4-11(7-14(13)21-10)17(23)18-8-12-9-19-22-16(12)15-3-2-6-24-15/h2-7,9H,8H2,1H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: OGFLLYPIYYMDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.202013
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0073376
• LogD (pH = 7.4): 2.2904463
• Log P: 2.2957659
• Molar Refractivity: 93.3384 cm^3
• Polarizability: 37.098026 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.14
• LOG S: -3.49
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4