3-(5-methylthiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 520661
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H18N6OS/c1-12-7-8-15(26-12)13-11-14(21-20-13)18(25)19-9-4-6-17-23-22-16-5-2-3-10-24(16)17/h2-3,5,7-8,10-11H,4,6,9H2,1H3,(H,19,25)(H,20,21)
• InChIKey: OZPPHCDLJVPIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-thienyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8766364
• LogD (pH = 7.4): 1.8663619
• Log P: 1.8769972
• Molar Refractivity: 103.797 cm^3
• Polarizability: 38.555237 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.47
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6