N-(dimethyl-1,2-oxazol-4-yl)-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzamide

• ChemBase ID: 370599
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(NC(=O)c2ccc(CN3Cc4c([nH]nc4CC)CC3)cc2)c(onc1C)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C21H25N5O2/c1-4-18-17-12-26(10-9-19(17)24-23-18)11-15-5-7-16(8-6-15)21(27)22-20-13(2)25-28-14(20)3/h5-8H,4,9-12H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: GZNYMBAYFUVLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-4-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05860897
• LogD (pH = 7.4): 1.779515
• Log P: 2.2937555
• Molar Refractivity: 112.1333 cm^3
• Polarizability: 40.53493 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -3.01
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5