methyl N-{1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}carbamate

• ChemBase ID: 746932
• Molecular Formular: C17H18F2N4O3
• Molecular Mass: 364.3466264
• Monoisotopic Mass: 364.1346969
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(NC(=O)OC)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)NC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H18F2N4O3/c1-9(20-17(25)26-2)16(24)23-6-5-13-14(8-23)22-15(21-13)11-4-3-10(18)7-12(11)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: QVKBLKWGSZWPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}carbamate
• IUPAC Traditional name: methyl N-{1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}carbamate
• Synonyms: methyl {2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-methyl-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.260234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1102791
• LogD (pH = 7.4): 1.2268947
• Log P: 1.2286732
• Molar Refractivity: 99.0574 cm^3
• Polarizability: 34.007076 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.04
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4