N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 644234
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c12n(cc(n1)CNC(=O)c1n[nH]c(c1)COc1ccccc1)cccc2C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19N5O2/c1-14-6-5-9-25-12-16(22-19(14)25)11-21-20(26)18-10-15(23-24-18)13-27-17-7-3-2-4-8-17/h2-10,12H,11,13H2,1H3,(H,21,26)(H,23,24)
• InChIKey: VWLKSVRTIHWRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6249942
• LogD (pH = 7.4): 2.297696
• Log P: 2.3300695
• Molar Refractivity: 103.3118 cm^3
• Polarizability: 38.24759 Å^3
• Polar Surface Area: 84.31 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: 1.68
• LOG S: -3.27
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6