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

• ChemBase ID: 724807
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H26N6O2/c27-20(18-16-26(23-22-18)11-10-24-12-14-28-15-13-24)21-7-3-8-25-9-6-17-4-1-2-5-19(17)25/h1-2,4-6,9,16H,3,7-8,10-15H2,(H,21,27)
• InChIKey: KAYCOSXIIPHJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.520475
• LogD (pH = 7.4): 1.4238973
• Log P: 1.4646595
• Molar Refractivity: 118.9527 cm^3
• Polarizability: 41.880024 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.71
• LOG S: -3.84
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8