2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 578515
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(c2c(C(=O)O)cccc2)CC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)11-9-19(26)23-10-8-16(12-23)17-6-4-5-7-18(17)21(27)28/h4-7,16H,8-12H2,1-3H3,(H,27,28)
• InChIKey: CYVSAZMRURCZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.12

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.9039683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41990438
• LogD (pH = 7.4): -2.0173779
• Log P: 0.98942417
• Molar Refractivity: 116.8688 cm^3
• Polarizability: 39.723373 Å^3
• Polar Surface Area: 92.5 Å^2