4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 786165
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2cc(c3oc4c(c3)cccc4)ncc2)CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(C1)c1ccnc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H20N4O3/c27-22(28)21-17(11-24-25-21)13-26-8-6-16(12-26)14-5-7-23-18(9-14)20-10-15-3-1-2-4-19(15)29-20/h1-5,7,9-11,16H,6,8,12-13H2,(H,24,25)(H,27,28)
• InChIKey: LCHSXCXWZMWWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9526165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32967257
• LogD (pH = 7.4): 0.31879428
• Log P: 0.33007
• Molar Refractivity: 108.6058 cm^3
• Polarizability: 43.437878 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.36
• LOG S: -3.2
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5