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

• ChemBase编号: 347651
• 分子式: C13H25N7O3S
• 平均质量: 359.4477
• 单一同位素质量: 359.1739587
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H25N7O3S/c1-18(24(2,22)23)6-5-15-13(21)12-11-20(17-16-12)10-9-19-7-3-14-4-8-19/h11,14H,3-10H2,1-2H3,(H,15,21)
• InChIKey: XKWSISHUSGCCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714367
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.442982
• LogD (pH = 7.4): -4.1204715
• Log P: -2.2963095
• 摩尔折射率: 101.5873 cm^3
• 极化性: 35.204433 Å^3
• 极化表面积: 112.46 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: -1.92
• LOG S: -1.49
• 极化表面积: 112.46 Å^2
• 可自由旋转的化学键: 7