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

• ChemBase编号: 483090
• 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)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H22N8OS/c1-11-17-19-13(24-11)2-3-16-14(23)12-10-22(20-18-12)9-8-21-6-4-15-5-7-21/h10,15H,2-9H2,1H3,(H,16,23)
• InChIKey: QACHGIWBVZPMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72617
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2508044
• LogD (pH = 7.4): -2.928291
• Log P: -1.104124
• 摩尔折射率: 104.1069 cm^3
• 极化性: 34.453598 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: -1.71
• LOG S: -1.6
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7