N-[2-(3-methylthiophen-2-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 589058
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1sccc1C
• InChI: InChI=1S/C16H24N6OS/c1-13-3-11-24-15(13)2-4-18-16(23)14-12-22(20-19-14)10-9-21-7-5-17-6-8-21/h3,11-12,17H,2,4-10H2,1H3,(H,18,23)
• InChIKey: TXNPLFFEPBYLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7441276
• LogD (pH = 7.4): -0.42161742
• Log P: 1.40255
• 摩尔折射率: 107.1051 cm^3
• 极化性: 36.115543 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7