N-[3-(1H-indol-1-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 590199
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-2-6-15-13-16(21-20-15)18(23)19-10-5-11-22-12-9-14-7-3-4-8-17(14)22/h3-4,7-9,12-13H,2,5-6,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: ROJPDZYQEDIBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2
• Log P: 2.7
• LOG S: -3.77

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.798499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7321925
• LogD (pH = 7.4): 2.73065
• Log P: 2.7323406
• Molar Refractivity: 92.355 cm^3
• Polarizability: 35.752407 Å^3
• Polar Surface Area: 62.71 Å^2