N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 528378
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1(nccc1)c1cc(C(=O)NCCCN2c3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c26-21(18-7-3-8-19(16-18)25-14-5-12-23-25)22-11-4-13-24-15-10-17-6-1-2-9-20(17)24/h1-3,5-9,12,14,16H,4,10-11,13,15H2,(H,22,26)
• InChIKey: RXRZYXBINSFOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0852437
• LogD (pH = 7.4): 3.1422167
• Log P: 3.1429937
• Molar Refractivity: 105.0874 cm^3
• Polarizability: 39.383114 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.32
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6