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

• ChemBase编号: 465453
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1nccs1
• InChI: InChI=1S/C15H23N7O2S/c23-9-8-21(12-14-17-3-10-25-14)15(24)13-11-22(19-18-13)7-6-20-4-1-16-2-5-20/h3,10-11,16,23H,1-2,4-9,12H2
• InChIKey: FIBMTFXYAOWYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.19363
• LogD (pH = 7.4): -2.8710415
• Log P: -1.0468807
• 摩尔折射率: 106.033 cm^3
• 极化性: 36.01654 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.84
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 8