1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 495112
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C15H21N5OS/c16-6-8-20-9-13(18-19-20)15(21)17-7-5-11-10-22-14-4-2-1-3-12(11)14/h9-10H,1-8,16H2,(H,17,21)
• InChIKey: WUBRFOALAOCHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9382783
• LogD (pH = 7.4): -0.11017529
• Log P: 2.0616827
• Molar Refractivity: 98.765 cm^3
• Polarizability: 32.67312 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.44
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6