N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 512593
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H27N7O/c27-19(21-8-12-25-9-5-16-3-1-2-4-18(16)25)17-15-26(23-22-17)14-13-24-10-6-20-7-11-24/h1-4,15,20H,5-14H2,(H,21,27)
• InChIKey: SSRNZPFPQFFGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2412262
• LogD (pH = 7.4): -0.91148907
• Log P: 0.9127661
• Molar Refractivity: 117.5232 cm^3
• Polarizability: 39.69861 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.31
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 7