3-[4-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 759083
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1sc(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H19N3O2S/c1-11-3-4-13(20-11)10-16(2)8-12-7-15-17(9-12)6-5-14(18)19/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,18,19)
• InChIKey: IYNKDZOKOZVUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[4-({methyl[(5-methyl-2-thienyl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7660766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38404453
• LogD (pH = 7.4): -0.45993847
• Log P: -0.38211727
• Molar Refractivity: 90.8469 cm^3
• Polarizability: 30.252153 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -4.9
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7