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

• ChemBase ID: 635717
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H26N6OS/c25-18(20-11-14-13-26-17-4-2-1-3-15(14)17)16-12-24(22-21-16)10-9-23-7-5-19-6-8-23/h12-13,19H,1-11H2,(H,20,25)
• InChIKey: MWAPCSUFWFSQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.641175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0939299
• LogD (pH = 7.4): 0.22858737
• Log P: 2.0527215
• Molar Refractivity: 114.8347 cm^3
• Polarizability: 38.98471 Å^3
• Polar Surface Area: 75.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.31
• Polar Surface Area: 75.08 Å^2