3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase ID: 228226
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H26N4O/c1-4-25-15(3)16(14(2)23-25)9-10-21(26)24-12-11-18-17-7-5-6-8-19(17)22-20(18)13-24/h5-8,22H,4,9-13H2,1-3H3
• InChIKey: XYDOSULRSMGCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164284136
• PubChem CID: 71755341

CALCULATED PROPERTIES

• Acid pKa: 15.368794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5923376
• LogD (pH = 7.4): 2.5946667
• Log P: 2.5946965
• Molar Refractivity: 115.8616 cm^3
• Polarizability: 40.59733 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds