N-(pyridin-3-ylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280949
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1(C(=O)NCc2cnccc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1cccnc1
• InChI: InChI=1S/C10H10N4O/c15-10(14-5-4-12-8-14)13-7-9-2-1-3-11-6-9/h1-6,8H,7H2,(H,13,15)
• InChIKey: GKFQLGQBXWDDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)imidazole-1-carboxamide
• Synonyms: N-(pyridin-3-ylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099687
• PubChem SID: 180666480
• PubChem CID: 21468994

CALCULATED PROPERTIES

• Acid pKa: 15.225843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5015458
• LogD (pH = 7.4): -0.42950407
• Log P: -0.42848387
• Molar Refractivity: 54.3122 cm^3
• Polarizability: 20.715918 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.272

Product Information

• Purity: 95%