N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 762622
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H23N5O3/c1-2-27-8-7-24-17-6-5-13(9-16(17)21-19(24)26)18(25)20-11-14-10-15(23-22-14)12-3-4-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: VCDNMAKBVWOVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.3080137
• Log P: 1.3080173
• Molar Refractivity: 102.9988 cm^3
• Polarizability: 37.656204 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.714555
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3078948

供应商提供(Chembridge)

• Log P: 1.63
• LOG S: -3.24
• Polar Surface Area: 104.8 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3