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

• ChemBase编号: 658743
• 分子式: C14H22N8OS
• 平均质量: 350.44248
• 单一同位素质量: 350.16372836
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H22N8OS/c1-2-12-18-19-13(24-12)9-16-14(23)11-10-22(20-17-11)8-7-21-5-3-15-4-6-21/h10,15H,2-9H2,1H3,(H,16,23)
• InChIKey: KNNKYAAXRRATTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.396259
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7872186
• LogD (pH = 7.4): -2.4646444
• Log P: -0.64060086
• 摩尔折射率: 104.0344 cm^3
• 极化性: 34.454067 Å^3
• 极化表面积: 100.86 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: 7
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.91
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7