N-[3-(1H-indol-1-yl)propyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 793214
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1(nccc1CCC(=O)NCCCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-21-16(9-12-20-21)7-8-18(23)19-11-4-13-22-14-10-15-5-2-3-6-17(15)22/h2-3,5-6,9-10,12,14H,4,7-8,11,13H2,1H3,(H,19,23)
• InChIKey: DPDNAHRMTDPPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-3-(2-methylpyrazol-3-yl)propanamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8482493
• LogD (pH = 7.4): 1.8483671
• Log P: 1.8483686
• Molar Refractivity: 102.558 cm^3
• Polarizability: 35.965477 Å^3
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.77
• LOG S: -2.98
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7