2-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}formamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 441314
• Molecular Formular: C16H16ClN5O3
• Molecular Mass: 361.78294
• Monoisotopic Mass: 361.09416708
• SMILES: n12c(C(=O)NC(c3c([nH]nc3C)C)C(=O)O)c(nc1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)c(n2)C
• InChI: InChI=1S/C16H16ClN5O3/c1-7-12(8(2)21-20-7)13(16(24)25)19-15(23)14-9(3)18-11-5-4-10(17)6-22(11)14/h4-6,13H,1-3H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: OSWCABDLQMKHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}formamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}formamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: {[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5929656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5311275
• LogD (pH = 7.4): -2.841318
• Log P: -0.8828262
• Molar Refractivity: 93.0564 cm^3
• Polarizability: 34.036636 Å^3
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -3.19
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 4