1-(2-propyl-1,3-thiazole-4-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 769055
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2nc(sc2)CCC)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H21N5OS/c1-2-6-16-19-14(12-25-16)18(24)22-9-5-7-13(11-22)17-21-20-15-8-3-4-10-23(15)17/h3-4,8,10,12-13H,2,5-7,9,11H2,1H3
• InChIKey: JBPWEHPNURUFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propyl-1,3-thiazole-4-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(2-propyl-1,3-thiazole-4-carbonyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9583935
• LogD (pH = 7.4): 1.9585747
• Log P: 1.9585769
• Molar Refractivity: 99.6123 cm^3
• Polarizability: 36.574512 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.19
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4