4-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3-thiazol-2-amine

• ChemBase ID: 666109
• Molecular Formular: C15H15N7S
• Molecular Mass: 325.3915
• Monoisotopic Mass: 325.11096452
• SMILES: c1(c2nnn(c2)CCc2nc(sc2)N)nc(n2c1cccc2)C
• Canonical SMILES: Nc1scc(n1)CCn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C15H15N7S/c1-10-17-14(13-4-2-3-6-22(10)13)12-8-21(20-19-12)7-5-11-9-23-15(16)18-11/h2-4,6,8-9H,5,7H2,1H3,(H2,16,18)
• InChIKey: IWVBXHBYCRNKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)ethyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazol-1-yl)ethyl]-1,3-thiazol-2-amine
• Synonyms: 4-{2-[4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.923431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35311618
• LogD (pH = 7.4): 1.4621123
• Log P: 1.5574552
• Molar Refractivity: 100.6019 cm^3
• Polarizability: 34.636646 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.31
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 4