N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 494371
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cn2c(n1)SCC2)C)C
• InChI: InChI=1S/C15H21N5OS/c1-10(2)6-11-7-13(19(3)18-11)14(21)16-8-12-9-20-4-5-22-15(20)17-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,21)
• InChIKey: QCGZEROPONOVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.252814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7092009
• LogD (pH = 7.4): 1.7507669
• Log P: 1.751325
• Molar Refractivity: 99.5903 cm^3
• Polarizability: 33.234745 Å^3
• Polar Surface Area: 64.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 0.64
• LOG S: -2.08
• Polar Surface Area: 64.74 Å^2