4-{1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 323453
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccc(cc1)C(=O)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H21N3O3/c22-17(3-1-2-13-10-19-20-11-13)21-9-8-16(12-21)14-4-6-15(7-5-14)18(23)24/h4-7,10-11,16H,1-3,8-9,12H2,(H,19,20)(H,23,24)
• InChIKey: LJNWHDQQHUUVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-{1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.071137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5617393
• LogD (pH = 7.4): -1.1123353
• Log P: 2.0068822
• Molar Refractivity: 91.2344 cm^3
• Polarizability: 34.280624 Å^3
• Polar Surface Area: 86.29 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: 2.16
• LOG S: -3.43
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6