N-{2-[1-(4-methylpyridin-2-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 481644
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: n1(c(nc(n1)Cc1sccc1)CCNS(=O)(=O)C)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CCNS(=O)(=O)C)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S2/c1-12-5-7-17-16(10-12)21-15(6-8-18-25(2,22)23)19-14(20-21)11-13-4-3-9-24-13/h3-5,7,9-10,18H,6,8,11H2,1-2H3
• InChIKey: AWKYTQUOJBJXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-methylpyridin-2-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2-(4-methylpyridin-2-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[1-(4-methylpyridin-2-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.208805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4415677
• LogD (pH = 7.4): 2.44169
• Log P: 2.441754
• 摩尔折射率: 98.5724 cm^3
• 极化性: 37.62399 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.14
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6