1-methyl-3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 589655
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1csc(n1)c1cnccn1)C)C
• InChI: InChI=1S/C17H20N6OS/c1-11(2)6-12-7-15(23(3)22-12)16(24)20-8-13-10-25-17(21-13)14-9-18-4-5-19-14/h4-5,7,9-11H,6,8H2,1-3H3,(H,20,24)
• InChIKey: DLHVXSULAFAMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2072735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3988428
• LogD (pH = 7.4): 1.3989295
• Log P: 1.3989307
• Molar Refractivity: 116.8966 cm^3
• Polarizability: 36.763706 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.29
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6