N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 537572
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c2cc(C(=O)NCCCN3c4c(CC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c26-20(17-6-3-7-18(13-17)25-14-22-23-15-25)21-10-4-11-24-12-9-16-5-1-2-8-19(16)24/h1-3,5-8,13-15H,4,9-12H2,(H,21,26)
• InChIKey: OYHUKYBUNCZWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8020594
• LogD (pH = 7.4): 1.8591101
• Log P: 1.859888
• Molar Refractivity: 114.8903 cm^3
• Polarizability: 38.500874 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6