N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 565366
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1cn(nc1)CC)CCOC)cc2)CO
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)nc([nH]2)CO)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N5O3/c1-3-23-11-13(9-19-23)10-22(6-7-26-2)18(25)14-4-5-15-16(8-14)21-17(12-24)20-15/h4-5,8-9,11,24H,3,6-7,10,12H2,1-2H3,(H,20,21)
• InChIKey: VQWCJYSQMHHVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(hydroxymethyl)-N-(2-methoxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.690198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31401068
• LogD (pH = 7.4): 0.32513705
• Log P: 0.32547873
• Molar Refractivity: 109.2913 cm^3
• Polarizability: 38.004894 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.83
• LOG S: -2.41
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 8