3,5-dimethyl-4-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 657487
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(C2N(Cc3c(ccs3)C)CCc3c2nc[nH]3)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C1N(CCc2c1nc[nH]2)Cc1sccc1C)C
• InChI: InChI=1S/C20H25N5S/c1-5-8-25-15(4)18(14(3)23-25)20-19-16(21-12-22-19)6-9-24(20)11-17-13(2)7-10-26-17/h5,7,10,12,20H,1,6,8-9,11H2,2-4H3,(H,21,22)
• InChIKey: JYZOHPZXUGYAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 4-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6136547
• LogD (pH = 7.4): 2.9937108
• Log P: 3.1860793
• Molar Refractivity: 119.0397 cm^3
• Polarizability: 40.428234 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -2.81
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5