N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 783262
• Molecular Formular: C17H25N7OS
• Molecular Mass: 375.4917
• Monoisotopic Mass: 375.18412946
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H25N7OS/c25-17(19-5-4-16-20-13-2-1-3-15(13)26-16)14-12-24(22-21-14)11-10-23-8-6-18-7-9-23/h12,18H,1-11H2,(H,19,25)
• InChIKey: ICUIJKSXBWBAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.48
• LOG S: -2.35
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 111.9389 cm^3
• Polarizability: 38.141663 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.726185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4768744
• LogD (pH = 7.4): -1.1535782
• Log P: 0.67059886