3-(1H-1,3-benzodiazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase ID: 666570
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc2c([nH]1)cccc2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-14(16-13-23-27(15(16)2)20-9-5-6-12-22-20)24-21(28)11-10-19-25-17-7-3-4-8-18(17)26-19/h3-9,12-14H,10-11H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: VHRPCYAGCZMLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1935554
• LogD (pH = 7.4): 2.423375
• Log P: 2.427378
• Molar Refractivity: 107.7208 cm^3
• Polarizability: 41.926903 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.1
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6