N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 783574
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c3c1CCC3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H23N5O3/c1-2-27-9-8-24-17-7-6-12(10-15(17)21-19(24)26)18(25)20-11-16-13-4-3-5-14(13)22-23-16/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: XDHAGTOVMAHHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4563531
• LogD (pH = 7.4): 1.4564624
• Log P: 1.4564657
• Molar Refractivity: 103.5684 cm^3
• Polarizability: 37.581196 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 104.8 Å^2
• Rotatable Bonds: 7