1-[2-(piperazin-1-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 820393
• 分子式: C13H21N9OS
• 平均质量: 351.43054
• 单一同位素质量: 351.15897734
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H21N9OS/c23-12(15-3-8-24-13-16-10-17-19-13)11-9-22(20-18-11)7-6-21-4-1-14-2-5-21/h9-10,14H,1-8H2,(H,15,23)(H,16,17,19)
• InChIKey: DHKLDCJJLKLNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.401304
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6072938
• LogD (pH = 7.4): -2.3561683
• Log P: -2.1600623
• 摩尔折射率: 105.0819 cm^3
• 极化性: 34.761314 Å^3
• 极化表面积: 116.65 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: 3
• Log P: -1.44
• LOG S: -1.84
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 8