1-{2-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 389828
• Molecular Formular: C21H28N6OS
• Molecular Mass: 412.55162
• Monoisotopic Mass: 412.20453055
• SMILES: c1(nnn(c1)CCN1CCN(Cc2sc3c(c2)cccc3)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H28N6OS/c1-16(2)22-21(28)19-15-27(24-23-19)12-11-25-7-9-26(10-8-25)14-18-13-17-5-3-4-6-20(17)29-18/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,22,28)
• InChIKey: RUNVLOKQYXWLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[4-(1-benzothiophen-2-ylmethyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[4-(1-benzothien-2-ylmethyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17029585
• LogD (pH = 7.4): 1.9438908
• Log P: 2.8524811
• Molar Refractivity: 127.8949 cm^3
• Polarizability: 45.517666 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.09
• LOG S: -3.4
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6