1-butyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(thiophen-3-ylmethyl)urea

• ChemBase ID: 431496
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cccn2c1nc(n2)C)Cc1cscc1
• InChI: InChI=1S/C17H21N5OS/c1-3-4-8-21(11-14-7-10-24-12-14)17(23)19-15-6-5-9-22-16(15)18-13(2)20-22/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,19,23)
• InChIKey: QXJPWZPBPWSEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 1-butyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(thiophen-3-ylmethyl)urea
• Synonyms: N-butyl-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.051018
• LogD (pH = 7.4): 4.0510764
• Log P: 4.0511622
• Molar Refractivity: 108.3012 cm^3
• Polarizability: 35.80208 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.03
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6