5-amino-4-chloro-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 374573
• Molecular Formular: C14H15ClN6O
• Molecular Mass: 318.7615
• Monoisotopic Mass: 318.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCc1nc2n(c(cc(c2)C)C)c1
• Canonical SMILES: Cc1cc(C)n2c(c1)nc(c2)CNC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C14H15ClN6O/c1-7-3-8(2)21-6-9(18-10(21)4-7)5-17-14(22)12-11(15)13(16)20-19-12/h3-4,6H,5H2,1-2H3,(H,17,22)(H3,16,19,20)
• InChIKey: MVVYVEVMSWDUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.387774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.32054955
• LogD (pH = 7.4): 0.8863127
• Log P: 0.9072375
• Molar Refractivity: 86.2667 cm^3
• Polarizability: 31.024145 Å^3
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -2.52
• Polar Surface Area: 101.1 Å^2
• Rotatable Bonds: 3