1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 664289
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2noc(c2)Cn2c(nc3c2cccc3)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H23N5O2/c1-3-19-21-9-6-10-25(21)11-12-26(19)22(28)18-13-16(29-24-18)14-27-15(2)23-17-7-4-5-8-20(17)27/h4-10,13,19H,3,11-12,14H2,1-2H3
• InChIKey: AFGZURJEIJQNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]-2-methyl-1,3-benzodiazole
• Synonyms: 1-({3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3654227
• LogD (pH = 7.4): 2.993461
• Log P: 3.014714
• Molar Refractivity: 109.8572 cm^3
• Polarizability: 42.36009 Å^3
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -4.12
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 4