N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 559697
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H21N5O2/c1-13-8-9-17-20(14(13)2)24-19(23-17)11-22-21(27)18-10-15(25-26-18)12-28-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: KCYOUDXYFPEHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105341
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8896375
• LogD (pH = 7.4): 3.3166866
• Log P: 3.33514
• Molar Refractivity: 107.2343 cm^3
• Polarizability: 41.36254 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -3.91
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6