1-(3-propyl-1H-pyrazole-5-amido)cyclopentane-1-carboxylic acid

• ChemBase ID: 764213
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-2-5-9-8-10(16-15-9)11(17)14-13(12(18)19)6-3-4-7-13/h8H,2-7H2,1H3,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: QWBBLINOUZJARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propyl-1H-pyrazole-5-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(5-propyl-2H-pyrazole-3-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4496298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45636925
• LogD (pH = 7.4): -1.7895368
• Log P: 1.4245789
• Molar Refractivity: 69.955 cm^3
• Polarizability: 26.331297 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.56
• LOG S: -1.61
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5