N-methyl-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide

• ChemBase编号: 755228
• 分子式: C10H16N6O2S
• 平均质量: 284.33804
• 单一同位素质量: 284.10554478
• SMILES: c1(nnn(c1)CCN(S(=O)(=O)C)C)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H16N6O2S/c1-14-5-4-11-10(14)9-8-16(13-12-9)7-6-15(2)19(3,17)18/h4-5,8H,6-7H2,1-3H3
• InChIKey: XRTGHPCLDGMRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}methanesulfonamide
• 别名: N-methyl-N-{2-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7922164
• LogD (pH = 7.4): -0.7243188
• Log P: -0.72336566
• 摩尔折射率: 91.7908 cm^3
• 极化性: 27.873987 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.19
• LOG S: -1.57
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4