4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 551759
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(cs1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1scc(n1)C
• InChI: InChI=1S/C11H14N4O2S/c1-7-6-18-9(13-7)5-15(2)4-8-3-12-14-10(8)11(16)17/h3,6H,4-5H2,1-2H3,(H,12,14)(H,16,17)
• InChIKey: HDUFFZKCKDROLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9122458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8222592
• LogD (pH = 7.4): -2.4440792
• Log P: -1.7984535
• Molar Refractivity: 68.9118 cm^3
• Polarizability: 25.739098 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -2.17
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5