N-(cyclopropylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 272797
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c2cc(C(=O)NCC3CC3)ccc2[nH]c1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCC1CC1
• InChI: InChI=1S/C12H13N3O/c16-12(13-6-8-1-2-8)9-3-4-10-11(5-9)15-7-14-10/h3-5,7-8H,1-2,6H2,(H,13,16)(H,14,15)
• InChIKey: MKHZUGOKPRLJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(cyclopropylmethyl)-1H-1,3-benzodiazole-5-carboxamide

Database IDs

• MDL Number: MFCD12194504
• PubChem SID: 164328707
• PubChem CID: 43420663

CALCULATED PROPERTIES

• Acid pKa: 11.759817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0161804
• LogD (pH = 7.4): 1.1129497
• Log P: 1.1143976
• Molar Refractivity: 60.8856 cm^3
• Polarizability: 24.115938 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%