2-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 510633
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C16H17N5OS/c1-11-14(23-16(17)20-11)15(22)18-7-13-8-19-21(10-13)9-12-5-3-2-4-6-12/h2-6,8,10H,7,9H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: HCQGZNBKSFYIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(1-benzylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6997814
• LogD (pH = 7.4): 1.7022631
• Log P: 1.702295
• Molar Refractivity: 101.9194 cm^3
• Polarizability: 33.466087 Å^3
• Polar Surface Area: 85.83 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: 1.13
• LOG S: -2.55
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5