5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]pentanoic acid

• ChemBase ID: 567709
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 267.15829155
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCCC(=O)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCCC(=O)O
• InChI: InChI=1S/C13H21N3O3/c1-3-8-16-10(2)11(9-15-16)13(19)14-7-5-4-6-12(17)18/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18)
• InChIKey: BJBZPBGGEHTPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7172618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.785875
• LogD (pH = 7.4): -2.2985256
• Log P: 1.0025399
• Molar Refractivity: 83.4988 cm^3
• Polarizability: 26.966671 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.07
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8