N-benzyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 418371
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1nccs1)Cc1ccccc1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H17N5O2S/c25-18(13-24-19(26)16-7-4-9-22(16)14-21-24)23(12-17-20-8-10-27-17)11-15-5-2-1-3-6-15/h1-10,14H,11-13H2
• InChIKey: HPQMVERZHCFJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-benzyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2285522
• LogD (pH = 7.4): 1.2288857
• Log P: 1.22889
• Molar Refractivity: 101.6627 cm^3
• Polarizability: 38.283646 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.82
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 6