N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 756905
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: n1(c2c(CNC(=O)Cn3nccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(Cn1cccn1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H16N6O/c25-17(12-23-10-4-9-22-23)20-11-14-5-3-8-19-18(14)24-13-21-15-6-1-2-7-16(15)24/h1-10,13H,11-12H2,(H,20,25)
• InChIKey: VUZZGPMSSYLBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(pyrazol-1-yl)acetamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4201998
• LogD (pH = 7.4): 1.5627439
• Log P: 1.5649736
• Molar Refractivity: 114.4382 cm^3
• Polarizability: 36.480343 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -3.56
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5