N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide

• ChemBase ID: 648813
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(ncn(n1)CC)NC(=O)c1ccc(CN2C(c3n(ccc3)CC2)C)cc1
• Canonical SMILES: CCn1cnc(n1)NC(=O)c1ccc(cc1)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C20H24N6O/c1-3-26-14-21-20(23-26)22-19(27)17-8-6-16(7-9-17)13-25-12-11-24-10-4-5-18(24)15(25)2/h4-10,14-15H,3,11-13H2,1-2H3,(H,22,23,27)
• InChIKey: CIKZXAQAZAHMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• IUPAC Traditional name: N-(1-ethyl-1,2,4-triazol-3-yl)-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.927362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3188804
• LogD (pH = 7.4): 2.781155
• Log P: 2.9765463
• Molar Refractivity: 119.5017 cm^3
• Polarizability: 39.689056 Å^3
• Polar Surface Area: 67.98 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: 2.89
• LOG S: -4.32
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5