N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 853408
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C13H14N6OS/c20-12(9-8-18-5-6-21-13(18)15-9)14-7-11-17-16-10-3-1-2-4-19(10)11/h5-6,8H,1-4,7H2,(H,14,20)
• InChIKey: QHQNCHHPNKHORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.009557563
• Log P: -0.009552261
• Molar Refractivity: 91.0598 cm^3
• Polarizability: 28.779352 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.100299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009967105

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -2.55
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1