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

• ChemBase ID: 370983
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H20N4O2S/c23-17(11-22-18(24)16-6-3-8-20(16)13-19-22)21(15-4-1-2-5-15)10-14-7-9-25-12-14/h3,6-9,12-13,15H,1-2,4-5,10-11H2
• InChIKey: ZUPHJNOJEWMAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.532944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9074571
• LogD (pH = 7.4): 1.9075996
• Log P: 1.9076014
• Molar Refractivity: 96.0337 cm^3
• Polarizability: 36.204514 Å^3
• Polar Surface Area: 57.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.85
• LOG S: -3.38
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 5