3-[3,5-dimethyl-1-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 432156
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc2c3c([nH]c2cc1)C(=O)CCC3
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C20H21N3O3/c1-11-14(7-9-19(25)26)12(2)23(22-11)13-6-8-17-16(10-13)15-4-3-5-18(24)20(15)21-17/h6,8,10,21H,3-5,7,9H2,1-2H3,(H,25,26)
• InChIKey: VVCSDVWKAOQPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3,5-dimethyl-1-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)pyrazol-4-yl]propanoic acid
• Synonyms: 3-[3,5-dimethyl-1-(1-oxo-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-1H-pyrazol-4-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4039674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6434964
• LogD (pH = 7.4): -0.107157126
• Log P: 2.6061504
• Molar Refractivity: 99.3022 cm^3
• Polarizability: 38.85509 Å^3
• Polar Surface Area: 87.98 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: 2.61
• LOG S: -3.6
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4