N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 540046
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H21N5OS/c1-11(15-10-22-8-9-24-17(22)19-15)18-16(23)7-6-14-12-4-2-3-5-13(12)20-21-14/h8-11H,2-7H2,1H3,(H,18,23)(H,20,21)
• InChIKey: PJUIOXSRZLIRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.051945
• LogD (pH = 7.4): 2.061337
• Log P: 2.061458
• Molar Refractivity: 105.5015 cm^3
• Polarizability: 35.297295 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.28
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5