1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 507758
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(Cn1nccc1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-14(12-25-10-3-9-21-25)20(26)24-11-8-17-18(13-24)23-19(22-17)15-4-6-16(27-2)7-5-15/h3-7,9-10,14H,8,11-13H2,1-2H3,(H,22,23)
• InChIKey: KOTSCBPHEONPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 2-(4-methoxyphenyl)-5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3236375
• LogD (pH = 7.4): 1.5806397
• Log P: 1.5852598
• Molar Refractivity: 123.843 cm^3
• Polarizability: 39.689995 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.62
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5