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

• ChemBase编号: 756538
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1nccs1
• InChI: InChI=1S/C14H21N7OS/c22-14(17-2-1-13-16-5-10-23-13)12-11-21(19-18-12)9-8-20-6-3-15-4-7-20/h5,10-11,15H,1-4,6-9H2,(H,17,22)
• InChIKey: OTMNMIQIEWSGOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4905035
• LogD (pH = 7.4): -2.167614
• Log P: -0.34344202
• 摩尔折射率: 99.5434 cm^3
• 极化性: 33.52174 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.41
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7