2-methyl-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase ID: 705900
• Molecular Formular: C12H19N3O3
• Molecular Mass: 253.29756
• Monoisotopic Mass: 253.14264148
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(C(=O)O)C
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)NCC(C(=O)O)C
• InChI: InChI=1S/C12H19N3O3/c1-4-5-15-9(3)10(7-14-15)11(16)13-6-8(2)12(17)18/h7-8H,4-6H2,1-3H3,(H,13,16)(H,17,18)
• InChIKey: SFULMROUQRSHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8290422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86587375
• LogD (pH = 7.4): -2.4384432
• Log P: 0.8122962
• Molar Refractivity: 78.7173 cm^3
• Polarizability: 25.138943 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -1.82
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6