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

• ChemBase ID: 340541
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: c1(c(n[nH]c1)C(=O)O)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C11H14N4O2S/c1-7(10-12-3-4-18-10)15(2)6-8-5-13-14-9(8)11(16)17/h3-5,7H,6H2,1-2H3,(H,13,14)(H,16,17)
• InChIKey: RDLWUSRORLHDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9121513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3860552
• LogD (pH = 7.4): -2.0029101
• Log P: -1.36297
• Molar Refractivity: 68.8142 cm^3
• Polarizability: 25.818674 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: 1.1
• LOG S: -2.08
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5