1-[1-(propan-2-yl)-1H-pyrazole-4-amido]cyclopentane-1-carboxylic acid

• ChemBase ID: 541917
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C13H19N3O3/c1-9(2)16-8-10(7-14-16)11(17)15-13(12(18)19)5-3-4-6-13/h7-9H,3-6H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: MQOFRDWGJYFHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-amido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5859199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6010914
• LogD (pH = 7.4): -2.0388901
• Log P: 1.3096375
• Molar Refractivity: 80.6415 cm^3
• Polarizability: 26.32933 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -1.75
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4